3D QSAR based Virtual Screening of Flavonoids as Acetylcholinesterase Inhibitors

Sowmya Andole, Husna Sd, Srija Sudhula, Lavanya Vislavath, Hemanth Kumar Boyina, Kiran Gangarapu, Vasudha Bakshi, and Krishna Prasad Devarakonda

Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline

Timothy S Chisholm, Mark Mackey, and Christopher A Hunter

Field-based 3D-QSAR for tyrosine protein kinase JAK-2 inhibitors

Sowmya Andole, Gouthami Thumma, Rajasekhar Reddy Alavala & Kiran Gangarapu

Structure-activity relationships of dihydropyrimidone inhibitors against native and auto-processed human neutrophil elastase

Singh V, Singh N, Pradhan A, Kumar Y, Bhatnagar S

A multicentric consortium study demonstrates that dimethylarginine dimethylaminohydrolase 2 is not a dimethylarginine dimethylaminohydrolase

Vinitha N. Ragavan, Pramod C. Nair, Natalia Jarzebska, Ramcharan Singh Angom, Luana Ruta, Elisa Bianconi, Silvia Grottelli, Natalia D. Tararova, Daniel Ryazanskiy, Steven R. Lentz, Sara Tommasi, Jens Martens-Lobenhoffer, Toshiko Suzuki-Yamamoto, Masumi Kimoto, Elena Rubets, Sarah Chau, Yingjie Chen, Xinli Hu, Nadine Bernhardt, Peter M. Spieth, Norbert Weiss, Stefan R. Bornstein, Debabrata Mukhopadhyay, Stefanie M. Bode-Böger, Renke Maas, Ying Wang, Antonio Macchiarulo, Arduino A. Mangoni, Barbara Cellini & Roman N. Rodionov

Molecular mechanisms of caramel-like odorant-olfactory receptor interactions based on a computational chemistry approach

Shitong Zeng, Lili Zhang, Peng Li, Dandan Pu, Yingjie Fu, Ruiyi Zheng, Hui Xi, Kaina Qiao, Dingzhong Wang, Baoguo Sun, Shihao Sun, Yuyu Zhang

Insilico Screening for Identification of Hits against SARS-Cov-2 Variant of Concern B. 1.617 and NSP12 Mutants by Molecular Docking and Simulation Studies

Vinuthna Vani Madishetti, Sudhakar Reddy, Sudhakar Kalagara, Ashish Garg, Sreenivas Enaganti, Sardar Hussain

A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases

Katrina S. Madden, Peter M.T. Todd, Kouji Urata, Angela J. Russell, Kylie A. Vincent, Holly A. Reeve,

In Silico Identification of Novel Derivatives of Rifampicin Targeting Ribonuclease VapC2 of M. tuberculosis H37Rv: Rifampicin Derivatives Target VapC2 of Mtb H37Rv

Maurya, S., Jain, A., Rehman, M.T., Hakamy, A., Bantun, F., AlAjmi, M.F., Singh, V., Zehra, A., Khan, F., Haque, S., Mishra,

Cannabidiol, a Regulator of Intracellular Calcium and Calpain

Kyung-Hwa Jeon, Sang-Hyuck Park

Design, synthesis, antimicrobial activity and molecular docking studies of some Novelorganobismuth (III) complexes

Singh, SB, Hasan, SM and Kant, R

Rational designing of quinazolin-4(3H)-one based ALR2 inhibitors: Synthesis and biological evaluation

Priyanka Bhandu, Himanshu Verma, Manmeet Singh, Manoj Kumar, Gera Narendra, Shalki Choudhary, Pankaj Kumar Singh, Om Silakari

In silico anti-SARS-CoV-2 activities of five-membered heterocycle-substituted benzimidazoles

Prafullya Kumar Mudi, Rajani Kanta Mahato, Himanshu Verma, Subhra Jyoti Panda, Chandra Sekhar Purohit, Om Silakari, Bhaskar Biswas

Network Analysis Guided Designing of Multi-Targeted Anti-Fungal Agents: Synthesis and Biological Evaluation

Manmeet Singh, Himanshu Verma, Priyanka Bhandu, Manoj Kumar, Gera Narendra, Shalki Choudhary, Pankaj Kumar Singh, Om Silakari

Screening of the Prime bioactive compounds from Aloe vera as potential anti-proliferative agents targeting DNA

Ranabir Majumder, Chandan Kanta Das, Indranil Banerjee, Bikash Chandra Jena, Anik Mandal, Pratik Das, Anjan Kumar Pradhan, Subhasis Das, Piyali Basak, Swadesh K. Das, Luni Emdad, Paul B. Fisher, Mahitosh Mandal

Microwave synthesized ionic liquids as green catalysts for the synthesis of benzimidazoles: Spectral and computational studies for potential anticancer activity

Alpana Madgula, Sumalatha Dandu, Susmitha Kasula, Priyadarshini Halady

New fluorinated diarylureas linked to pyrrolo[2,3-d]pyrimidine scaffold as VEGFR-2 inhibitors: Molecular docking and biological evaluation

Abouzid, Khaled A.M.

Novel linezolid-based oxazolidinones as potent anticandidiasis and antitubercular agents

Shaik Faazil, M. Shaheer Malik, Saleh A. Ahmed, Reem I. Alsantali, Poornachandra Yedla, Meshari A. Alsharif, Iqbal N. Shaikh, Ahmed Kamal

Application of Molecular-Modeling, Scaffold-Hopping, and Bioisosteric Approaches to the Discovery of New Heterocyclic Picolinamides

Victoria Jackson,* Linda Jordan, Ryan N. Burgin, Oliver J. S. McGaw, Calum W. Muir, and Victor Ceban

Design, synthesis, antitumor, and VEGFR-2 inhibition activities of novel 4-anilino-2-vinyl-quinazolines: Molecular modeling studies

Abdelrahman Hamdi, Hamed W. El-Shafey, Dina I.A. Othman, Adel S. El-Azab, Nawaf A. AlSaif, Alaa A.-M. Abdel-Aziz,

The Role of Phorbol Diesters in Mediating Human Placental Aromatase Cytochrome P450 Activity

Doemelam, Chiemela & Hunter, Elena & Eberl, Daniela & Busi, Baptiste & White, Samuel & Wilson, Philippe

Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets. Journal of biomolecular structure & dynamics

Shaikh, Nilofer & Linthoi, R & Swamy, K & Karthikeyan, Muthukumarasamy & Vyas, Renu

Electrostatic Complementarity in Structure-Based Drug Design

Benjamin D. Cons*, David G. Twigg, Rajendra Kumar, and Gianni Chessari*

Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: an in silico study

Nahid Akhtar,Himanshu Verma,O.M. Silkari,Atul K. Upadhyay,Vikas Kaushik

Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer Cells

Islam S, Teo T, Kumarasiri M, Slater M, Martin JH, Wang S, Head R.

Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations

Islas, Ángel A., and Thomas Scior.

Molecular Docking, Dynamics, and WaterSwap Analysis to Identify Anti-aggregating Agents of Insulin and IFN-β

Sharma, P., Raju, B., Narendra, G., et al.

Exploring the anti-SARS-CoV-2 main protease potential of FDA approved marine drugs using integrated machine learning templates as predictive tools

Naila Attiq, Uzma Arshad, Simone Brogi, Nusrat Shafiq, Fazeelat Imtiaz, Shagufta Parveen, Maryam Rashid, Nadia Noor

Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment

Umesh B. Gadgoli, Sunil Kumar Y.C., Deepak Kumar, Ms. Maya Pai, Sravani Pulya, Balaram Ghosh, and Onkar Prakash Kulkarni

Design and evaluation of pyrimidine derivatives as potent inhibitors of ABCG2, a breast cancer resistance protein

Ahmad, S., Hassan, M.I., Gupta, D. et al.

A data-driven approach to relative Free Energy Perturbation reliability predictions for alchemical free energy calculations in drug design

Jenke Scheen

3D‐QSAR and scaffold hopping based designing of benzo [d] ox‐azol‐2 (3H)‐one and 2‐oxazolo [4, 5‐b] pyridin‐2 (3H)‐one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and bio

Verma, Himanshu, et al

Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains

Jiyuan Liu, Huanqin Dai, Bo Wang, Hongwei Liu, ZhenTian, Yalin Zhang

Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core

Heiko Kroth, Felix Oden, Andreia Monica, Serra, Jerome Molette, Andre Mueller, Mathias Berndt, Francesca Capotosti, Emanuele Gabellieri, Heribert Schmitt-Willich, David Hickman, Andrea Pfeifer, Ludger Dinkelborg, Andrew Stephens

Streamlining drug discovery

Robert Roe

Computational Design of Novel Allosteric Inhibitors for Plasmodium falciparum DegP

Sadaf Shehzad,Rajan Pandey, Pawan Malhotra and Dinesh Gupta

Identification of key residues of carboxylesterase PxEst-6 involved in pyrethroid metabolism in Plutella xylostella (L.)

Yifan Li, Hong Sun, Zhen Tian, Yue Li, Xuan Ye, Ruichi Li, Xinyu Li, Shengli Zheng, Jiyuan Liu, Yalin Zhang

Identification and structure-activity relationship studies of small molecule inhibitors of the human cathepsin D

SandeepGoyal, Ketul V.Patel, YadavNagare, Digambar B., Raykara, Santosh S., Raikar, Atul Dolas, Princy Khurana, Rajath Cyriac, Sharad Sarak, Mukesh Gangar, Anil K. Agarwal, Aditya Kulkarni

Guided rational design with scaffold hopping leading to novel histamine H3 receptor ligands

Nakisa Ghamari, Saeed Kouhi Hargelan, Aleksandra Zivkovic, Luisa Leitzbach, Siavoush Dastmalchi, Holger Stark, Maryam Hamzeh-Mivehroud

Erythrinin C, From The Root of Pueraria Peduncularis, is a Potential Antagonist Against DHODH, A Therapeutic Target in Acute Myeloid Leukemia: An In Silico Study

Toluwalase Abolarinwa

A small-molecular inhibitor against Proteus mirabilis urease to treat catheter-associated urinary tract infections

Scarlet Milo, Rachel A. Heylen, John Glancy, George T. Williams, Bethany L. Patenall, Hollie J. Hathaway, Naing T. Thet, Sarah L. Allinson, Maisem Laabei, A. Toby A. Jenkins

In silico studies reveal antiviral effects of traditional Indian spices on COVID-19

Brijesh Kumar, Sama Zaidi, Shafiul Haque, Nandita Dasgupta, Arif Hussain, Sreepoorna Unni, Vineeta Singh, Bhartendu Nath Mishra

Silybin B and Cianidanol Inhibit M pro and Spike Protein of SARS-CoV-2: Evidence from in Silico Molecular Docking Studies

Rashi Srivastava, Shubham Tripathi, Sreepoorna Unni, Arif Hussain, Shafiul Haque, Nandita Dasgupta, Vineeta Singh, Bhartendu Nath Mishra

Computational Studies towards the Identification of Novel Rhodopsin-Binding Compounds as Chemical Chaperones for Misfolded Opsins

Gaia Pasqualetto, Martin Schepelmann, Carmine Varricchio, Elisa Pileggi, Caroline Khogali, Siân R. Morgan, Ian Boostrom, Malgorzata Rozanowska, Andrea Brancale, Salvatore Ferla, Marcella Bassetto

Pharmacological properties and biochemical mechanisms of μ-opioid receptor ligands might be due to different binding poses: MD studies

Simone Ronsisvalle, Federica Panarello, Angelo Spadaro, Silvia Franchini, Matteo Pappalardo, Salvatore Guccione & Livia Basile

Drugging all RAS isoforms with one pocket

Dirk Kessler, Andreas Bergner, Jark Böttcher, Gerhard Fischer, Sandra Döbel, Melanie Hinkel, Barbara Müllauer, Alexander Weiss-Puxbaum, Darryl B McConnell

Field-based rational design of p300 histone acetyltransferase inhibitor and systematic evaluation as an anti-fibrotic agent

Soo-Yeon Hwang, Soo-Yeon Park, Jung Yeon Hong, Soo Yeon Lee, Jae-Ho Shin, Younghwa Na, Myung Hyun Sohn, Ho-Geun Yoon* and Youngjoo Kwon

Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis

Matthew P. Baumgartner, David A. Evans

Ethaninidothioic acid (R5421) is not a selective inhibitor of platelet phospholipid scramblase activity

Sarah Louise Millington‐Burgess, Arkadiusz M. Bonna, Taufiq Rahman, Matthew Thomas Harper

In Silico computational screening of Kabasura Kudineer - Official Siddha Formulation and JACOM against SARS-CoV-2 spike protein

In silico screening of GMQ-like compounds reveals guanabenz and sephin1 as new allosteric modulators of acid-sensing ion channel

Callejo G, Pattison LA, Greenhalgh JC, Chakrabarti S, Andreopoulou E, Hockley JRF, Smith ESJ, Rahman T

In Silico Screening for Novel Leucine Aminopeptidase Inhibitors with 3,4-Dihydroisoquinoline Scaffold

Joanna Ziemska, Jolanta Solecka, Małgorzata Jarończyk

In silico screening of GMQ-like compounds reveals guanabenz and sephin1 as new allosteric modulators of acid-sensing ion channel 3

Gerard Callejo, Luke A. Pattison, Jack C. Greenhalgh, Sampurna Chakrabarti, Evangelia Andreopoulou, James R. F. Hockley, Ewan St. John Smith, Taufiq Rahman

Molecular docking of substituted pteridinones and pyrimidines to the ATP-binding site of the N-terminal domain of RSK2 and associated MM/GBSA and molecular field datasets

Kimberly A. Casalvieri, Christopher J. Matheson, Donald S. Backos, Philip Reigan

Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning

Amr H. Mahmoud, Matthew R. Masters, Ying Yang & Markus A. Lill

Identification of a New Chemotype of Anti-Obesity Compounds by Ensemble Screening

Hyunkyung Cho, Joo-Youn Lee, Sang Yoon Choi, Chaemin Lim, Min-Kyoung Park, Hyejin An, Jeong Ok Lee, Minsoo Noh, Seunghee Lee, Sanghee Kim

Design, synthesis and biological activities of pyrrole-3-carboxamide derivatives as EZH2 (enhancer of zeste homologue 2) inhibitors and anticancer agents

Qifan Zhou, Lina Jia, Fangyu Du, Xiaoyu Dong, Wanyu Sun, Lihui Wang and Guoliang Chen

Bioisosteric Replacement as a Tool in Anti-HIV Drug Design

Alexej Dick, Simon Cocklin

Rational design, synthesis and biological profiling of new KDM4C inhibitors

Vatroslav Letfus, Dubravko Jelić, Ana Bokulić, Adriana Petrini Grba, Sanja Koštrun

Interfacial phenomena at a surface of individual and complex fumed nanooxides

Gun’ko, V. M., Turov, V. V., Goncharuk, O. V., Pakhlov, E. M., & Matkovsky, O. K.

Repurposing of FDA‐Approved Drugs for Treating Iatrogenic Botulism: A Paired 3D‐QSAR/Docking Approach

Dr. Giuseppe Floresta, Vincenzo Patamia, Davide Gentile, Dr. Franco Molteni, Prof. Andrea Santamato, Prof. Antonio Rescifina, Prof. Michele Vecchio

2-Aminomethylene-5-sulfonylthiazole Inhibitors of Lysyl Oxidase (LOX) and LOXL2 Show Significant Efficacy in Delaying Tumor Growth

Deborah A. Smithen, Leo M. H. Leung, Mairi Challinor, Rae Lawrence, HaoRan Tang, Dan Niculescu-Duvaz, Simon P. Pearce, Robert Mcleary, Filipa Lopes, Mohammed Aljarah, Michael Brown, Louise Johnson, Graeme Thomson, Richard Marais, Caroline Springer

Computational Tools in the Discovery of FABP4 Ligands: A Statistical and Molecular Modeling Approach

Giuseppe Floresta, Davide Gentile, Giancarlo Perrini, Vincenzo Patamia, Antonio Rescifina

New Molecular Insights into the Inhibition of Dipeptidyl Peptidase-4 by Natural Cyclic Peptide Oxytocin

Veera C. S. R. Chittepu, Poonam Kalhotra, Tzayhri Osorio-Gallardo, Cristian Jiménez-Martínez, Raúl René Robles-de la Torre, Tzayhri Gallardo-Velazquez, Guillermo Osorio-Revilla

Antithrombotic effect of SP‐8008, a benzoic acid derivative, through the selective inhibition of shear stress‐induced platelet aggregation

Thien Ngo, Keunyoung Kim, Yiying Bian, Gibeom Nam, Hyun‐Ju Park, Kiho Lee, Geum‐Sil Cho, Jei‐Man Ryu, Kyung‐Min Lim, Jin‐Ho Chung

Antitumor Activity of a Novel Tyrosine Kinase Inhibitor AIU2001 Due to Abrogation of the DNA Damage Repair in Non-Small Cell Lung Cancer Cells

Hwani Ryu, Hyun-Kyung Choi, Hyo Jeong Kim, Ah-Young Kim, Jie-Young Song, Sang-Gu Hwang, Jae-Sung Kim, Da-Un Kim, Eun-Ho Kim, Joon Kim and Jiyeon Ahn

Understanding the variability of the S1' pocket to improve matrix metalloproteinase inhibitor selectivity profiles

Aleix Gimeno, Raúl Beltrán-Debón, Miquel Mulero, Gerard Pujadas, Santiago Garcia-Vallvé

Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Using a Graph-Convolutional Deep Neural Network

Prakash Chandra Rathi, R. Frederick Ludlow, Marcel L. Verdonk

A chromenone analog as an ATP-competitive, DNA non-intercalative topoisomerase II catalytic inhibitor with preferences toward the alpha isoform

Seojeong Park, Soo-Yeon Hwang, Jaeho Shin, Hyunji Jo, Younghwa Na, Youngjoo Kwon

Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations

Xi Gu, Ying Wang, Mingxing Wang, Jian Wang, Ning Li

Structure‐Guided Synthesis and Evaluation of Small‐Molecule Inhibitors Targeting Protein–Protein Interactions of BRCA1 tBRCT Domain

Vadiraj Kurdekar, Saranya Giridharan, Jasti Subbarao, Mamatha B. Nijaguna, Jayaprakash Periasamy, Sanjana Boggaram, Amol V. Shivange, Gayathri Sadasivam, Muralidhara Padigaru, Vijay Potluri, Ashok R. Venkitaraman, Dr. Kavitha Bharatham

Quinazoline based 1,3,5-triazine derivatives as cancer inhibitors by impeding the phosphorylated RET tyrosine kinase pathway: Design, synthesis, docking, and QSAR study

Pathak P, Naumovich V, Grishina M, Shukla PK, Verma A, Potemkin V

“First Principle” Concept in Designing Small Molecules for Targeting RNA Expansion Repeats

Alexei Pushechnikov, Volodymyr Kysil, Roman Timakhov

Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3

Jark Böttcher, David Dilworth, Darryl B. McConnell

N10‐carbonyl‐substituted phenothiazines inhibiting lipid peroxidation and associated nitric oxide consumption powerfully protect brain tissue against oxidative stress

Robert G. Keynes, Anastasia Karchevskaya, Dieter Riddall, Charmaine H. Griffiths, Tomas C. Bellamy, A. W. Edith Chan, David L. Selwood, John Garthwaite

Development of new HO-1 inhibitors by a thorough scaffold-hopping analysis

Giuseppe Floresta, Valeria Pittalà, Valeria Sorrenti, Giuseppe Romeo, Loredana Salerno, AntonioRescifina

Ellagic Acid, Kaempferol, and Quercetin from Acacia nilotica: Promising Combined Drug With Multiple Mechanisms of Action

Mosab Yahya Al-Nour, Musab Mohamed Ibrahim, Tilal Elsaman

Field-based Affinity Optimization of a Novel Azabicyclohexane Scaffold HIV-1 Entry Inhibitor

Meuser ME, Rashad AA, Ozorowski G, Dick A, Ward AB, Cocklin S

Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS–SOS1 interaction

Roman C. Hillig, Brice Sautier, Jens Schroeder, Dieter Moosmayer, André Hilpmann, Christian M. Stegmann, Nicolas D. Werbeck, Hans Briem, Ulf Boemer, Joerg Weiske, Volker Badock, Julia Mastouri, Kirstin Petersen, Gerhard Siemeister, Jan D. Kahmann, Dennis Wegener, Niels Böhnke, Knut Eis, Keith Graham, Lars Wortmann, Franz von Nussbaum, and Benjamin Bader

Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis

Giuseppe Floresta, Orapan Apirakkan, Antonio Rescifina, and Vincenzo Abbate

Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline

Patrick S. Lee, Guillaume Lapointe, Ann Marie Madera, Robert L. Simmons, Wenjian Xu, Aregahegn Yifru, Meiliana Tjandra, Subramanian Karur, Alice Rico, Katherine Thompson, Jade Bojkovic, Lili Xie, Kyoko Uehara, Amy Liu, Wei Shu, Cornelia Bellamacina, David McKenney, Laura Morris, George R. Tonn, Colin Osborne, Bret M. Benton, Laura McDowell, Jiping Fu, Zachary K. Sweeney

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

Jimmy P. Xu, Ashwanth C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, and Simon Cocklin

Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency

Meuser ME, Murphy MB, Rashad AA, Cocklin S

Structure-activity relationship of new antimalarial 1-aryl-3-susbtituted propanol derivatives: Synthesis, preliminary toxicity profiling, parasite life cycle stage studies, target exploration, and tar

MiguelQuiliano, AdrianaPabón, ErnestMoles, LeonardoBonilla-Ramirez, IsabelleFabing, Kim Y.Fong, Diego A.Nieto-Aco, David W.Wright, Juan C.Pizarro, ArianeVettorazzi, AdelaLópez de Cerain, EricDeharo, XavierFernández-Busquets, GiovannyGaravito, IgnacioAldana, SilviaGaliano

In Silico Discovery of a Small Molecule Suppressing Lung Carcinoma A549 Cells Proliferation and Inducing Autophagy via mTOR Pathway Inhibition

Jiyuan Liu, Li Liu, Zhen Tian, Yifan Li, Changhong Shi, Junling Shi, Sanhua Wei, Yong Zhao, Caiqing Zhang, Bing Bai, Zhinan Chen, and Hai Zhang

A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands

Giuseppe Floresta, Emanuele Amata, Carla Barbaraci, Davide Gentile, Rita Turnaturi, Agostino Marrazzo and Antonio Rescifina

Synthesis, Anti-Inflammatory Activity, and In Silico Study of Novel Diclofenac and Isatin Conjugates

Musab Mohamed Ibrahim, Tilal Elsaman, and Mosab Yahya Al-Nour

Structure–Activity Relationship and Molecular Docking of Natural Product Library Reveal Chrysin as a Novel Dipeptidyl Peptidase-4 (DPP-4) Inhibitor: An Integrated In Silico and In Vitro Study

Poonam Kalhotra, Veera C. S. R. Chittepu, Guillermo Osorio-Revilla and Tzayhri Gallardo-Velázquez

Identification of Potentially Potent Heme Oxygenase 1 Inhibitors through 3D‐QSAR Coupled to Scaffold‐Hopping Analysis

Dr. Giuseppe Floresta, Dr. Emanuele Amata, Dr. Maria Dichiara, Prof. Agostino Marrazzo, Pof. Loredana Salerno, Prof. Giuseppe Romeo, Prof. Orazio Prezzavento, Dr. Valeria Pittalà, Prof. Antonio Rescifina

Field template-based design and biological evaluation of new sphingosine kinase 1 inhibitors

Heba Alshaker, Shyam Srivats, Danielle Monteil, Qi Wang, Caroline M R Low, Dmitri Pchejetski

Computer-aided drug design, synthesis and identification of disulfide compounds as novel and potential allosteric PAK1 inhibitors

Hanwei Huang, Hailun Jiang, Xiangyu Zhang, Wei Li, Pengliang Wang, Funan Liu, Jian Wang, Mingfeng Bai and Maosheng Cheng

Activity and selectivity cliffs for DPP‐IV inhibitors: Lessons we can learn from SAR studies and their application to virtual screening

María José Ojeda‐Montes, Aleix Gimeno, Sarah Tomas‐Hernández, Adrià Cereto‐Massagué, Raúl Beltrán‐Debón, Cristina Valls, Miquel Mulero, Gerard Pujadas, Santiago Garcia‐Vallvé

Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency

Megan E. Meuser, Michael B. Murphy, Adel A. Rashad, Simon Cocklin

Design and synthesis of a potent, highly selective, orally bioavailable, retinoic acid receptor alpha agonist

Earl Clarke, Christopher I. Jarvis, Maria B. Goncalves, S. Barret Kalindjian, David R. Adams, Jane T. Brown, Jason J. Shiers, David M. A. Taddei, Elodie Ravier, Stephanie Barlow, Iain Miller, Vanessa Smith, Alan D. Borthwick, Jonathan P. T. Corcoran

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

Jimmy P. Xu, Ashwanth, C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, and Simon Cocklin

Discovery of novel chemotypes for competitive AMPA receptor antagonists as potential antiepileptic agents through structure-based virtual screening of natural products library

Pakhuri Mehta, Shubham Srivastava, Manish Sharma, Ruchi Malik

3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7

Sarfaraz Alam, Feroz Khan

Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors

Anna Vulpetti, Stefan Randl, Simon Rüdisser, Nils Ostermann, Paul Erbel, Aengus Mac Sweeney, Thomas Zoller, Bahaa Salem, Bernd Gerhartz, Frederic Cumin, Ulrich Hommel, Claudio Dalvit, Edwige Lorthiois, and Jürgen Maibaum

Development and evaluation of 4-(pyrrolidin-3-yl)benzonitrile derivatives as inhibitors of lysine specific demethylase 1

Daniel P. Mould, Ulf Bremberg, Allan M. Jordan, Matthis Geitmann, Alison E. McGonagle, Tim C.P. Somervaille, Gary J. Spencer, Donald J. Ogilvie

Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors

Le Wang, John K. Pratt, Todd Soltwedel, George S. Sheppard, Steven D. Fidanze, Dachun Liu, Lisa A. Hasvold, Robert A. Mantei, James H. Holms, William J. McClellan, Michael D. Wendt, Carol Wada, Robin Frey, T. Matthew Hansen, Robert Hubbard, Chang H. Park, Leiming Li, Terrance J. Magoc, Daniel H. Albert, Xiaoyu Lin, Scott E. Warder, Peter Kovar, Xiaoli Huang, Denise Wilcox, Rongqi Wang, Ganesh Rajaraman, Andrew M. Petros, Charles W. Hutchins, Sanjay C. Panchal, Chaohong Sun, Steven W. Elmore, Yu Shen, Warren M. Kati, and Keith F. McDaniel

Addressing Structural Flexibility at the A-Ring on Salvinorin A: Discovery of a Potent Kappa-Opioid Agonist with Enhanced Metabolic Stability

Alexander M. Sherwood, Rachel Saylor Crowley, Kelly F. Paton, Andrew Biggerstaff, Benjamin Neuenswander, Victor W. Day, Bronwyn M. Kivell, and Thomas E. Prisinzano

Auxin molecular field maps define AUX1 selectivity: many auxin herbicides are not substrates

Klara Hoyerova, Petr Hosek, Mussa Quareshy, Jun Li, Petr Klima, Martin Kubes, Antony A. Yemm, Paul Neve, Ashutosh Tripathi, Malcolm J. Bennett, Richard M. Napier

Structure-activity modelling of essential oils, their components, and key molecular parameters and descriptors

Lucy Owen, Katie Laird, Philippe B. Wilson

Discovery of Compounds that Positively Modulate the High Affinity Choline Transporter

Parul Choudhary, Emma J. Armstrong, Csilla C. Jorgensen, Mary Piotrowski, Maria Barthmes, Rubben Torella, Sarah E. Johnston, Yuya Maruyama, John S. Janiszewski, R. Ian Storer, Sarah E. Skerratt and Caroline L. Benn

Field Based 3D-QSAR Model of KATP Channel Activation by 4, 6 Di-substituted Benzopyran Derivatives

Yaseen Gigani, Swati Gupta, Andrew Lynn and Kamlesh Asotra

A field-based disparity analysis of new 1,2,5-oxadiazole derivatives endowed with antiproliferative activity

Federica Porta, Arianna Gelain, Daniela Barlocco, Nicola Ferri, Silvia Marchianò, Valentina Cappello, Livia Basile, Salvatore Guccione, Fiorella Meneghetti, Stefania Villa

Novel Porous Materials Obtained from Technical Lignins and Their Methacrylate Derivatives Copolymerized with Styrene and Divinylbenzene

Dr. Beata Podkościelna, Oihana Gordobil, Dr. Anastasia V. Riazanova, Dr. Galina Dobele, Dr. Jalel Labidi, Prof. Mikael E. Lindström, Prof. Vladimir M. Gun’ko, Dr. Olena Sevastyanova

4-Aroyl-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-ones as N-Formyl Peptide Receptor 1 (FPR1) Antagonists

Liliya N.Kirpotina, Igor A.Schepetkin, Andrei I.Khlebnikov, Olga I.Ruban, YunjunGe, Richard D.Ye, Douglas J.Kominsky, Mark T.Quinn

Development of (4-Cyanophenyl)glycine Derivatives as Reversible Inhibitors of Lysine Specific Demethylase 1

Daniel P. Mould, Cristina Alli, Ulf Bremberg, Sharon Cartic, Allan M. Jordan, Matthis Geitmann, Alba Maiques-Diaz, Alison E McGonagle, Tim C. P. Somervaille, Gary J. Spencer, Fabrice Turlais, and Donald J. Ogilvie

Thiazolidine derivatives as potent and selective inhibitors of the PIM kinase family

Carole J.R.Bataille, Méabh B.Brennan, Simon Byrne, Stephen G.Davies, MatthewDurbin, Oleg Fedorov, Kilian V.M.Huber, Alan M.Jones, StefanKnapp, GuLiuaAnnaNadali, Camilo E.Quevedo, Angela J.Russell, Roderick G.Walker, RobertWestwood, Graham M.Wynne

Chemical composition and phagocyte immunomodulatory activity of Ferula iliensis essential oils

Gulmira Ozek, Igor A. Schepetkin, Gulzhakhan A. Utegenova, Liliya N. Kirpotina, Spencer R. Andrei, Temel Ozek, Kemal Husnu Can Baser, Karime T. Abidkulova, Svetlana V. Kushnarenko, Andrei I. Khlebnikov, Derek S. Damron, and Mark T. Quinn

Interactions of human serum albumin with doxorubicin in different media

Vladimir M. Gun’koa, Vladimir V. Turov, Tetyana V. Krupska, Magdalina D. Tsapko

The molecular shape and the field similarities as criteria to interpret SAR studies for fragment-based design of platinum(IV) anticancer agents. Correlation of physicochemical properties with cytotoxi

Julia Lorenzo, Ángel M. Montaña

Modulation of Human Neutrophil Responses by the Essential Oils from Ferula akitschkensis and Their Constituents

Igor A. Schepetkin, Svetlana V. Kushnarenko, Gulmira Özek, Liliya N. Kirpotina, Pritam Sinharoy,Gulzhakhan A. Utegenova, Karime T. Abidkulova, Temel Özek, Kemal Hüsnü Can Başer, Anastasia R. Kovrizhina, Andrei I. Khlebnikov, Derek S. Damron, and Mark T. Quinn

F901318 represents a novel class of antifungal drug that inhibits dihydroorotate dehydrogenase

Jason D. Oliver, Graham E. M. Sibley, Nicola Beckmann, Katharine S. Dobb, Martin J. Slater, Laura McEntee, Saskia du Pré, Joanne Livermore, Michael J. Bromley,2, Nathan P. Wiederhold, William W. Hope, Anthony J. Kennedy, Derek Law, and Mike Birch

Efficient and biologically relevant consensus strategy for Parkinson’s disease gene prioritization

Maykel Cruz-Monteagudo, Fernanda Borges, Cesar Paz-y-Miño, M. Natália D. S. Cordeiro, Irene Rebelo, Yunierkis Perez-Castillo, Aliuska Morales Helguera, Aminael Sánchez-Rodríguez and Eduardo Tejera

Identification of BKCa channel openers by Molecular Field Alignment and Patent data-driven analysis

Yaseen Gigani , Swati Gupta, Andrew Lynn, Kamlesh Asotra

Novel bismuth compounds: synthesis, characterization and biological activity against human adenocarcinoma cells

M. Arda, I. I. Ozturk, C. N. Banti, N. Kourkoumelis, M. Manoli, A. J. Tasiopoulos and S. K. Hadjikakou

BKCa Channel based chemical entity recognition using Patent data curation and Molecular Field Alignment Technique

Yaseen Gigani, Swati Gupta, Andrew Lynn, Kamlesh Asotra

Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP

Gianni Chessari*, Ildiko M. Buck, James E. H. Day, Philip J. Day, Aman Iqbal, Christopher N. Johnson, Edward J. Lewis, Vanessa Martins, Darcey Miller, Michael Reader, David C. Rees, Sharna J. Rich, Emiliano Tamanini, Marc Vitorino, George A. Ward, Pamela A. Williams, Glyn Williams, Nicola E. Wilsher, and Alison J.-A. Woolford

Multi-layer graphene oxide alone and in a composite with nanosilica: preparation and interactions with polar and nonpolar adsorbates

V.M. Gun’koa, V.V. Turov, V.I. Zarko, O.V. Goncharuk, A.K. Matkovsky, G.P. Prykhod’ko, Yu.M. Nychiporuk, E.M. Pakhlov, T.V. Krupska, D.Yu. Balakin, B. Charmas, L.S. Andriyko, J. Skubiszewska-Zięba, A.I. Marynin, A.I. Ukrainets, M.T. Kartel

Chemotype-based Designing of Mycobacterium tuberculosis BioA inhibitors: Docking studies and ADME analysis

Aparna Bahuguna, Shiv Shyam Maurya, Deepak Kumar, Prija Ponnan, Diwan S. Rawat

Ligand-Based in Silico Screening for the Discovery of Novel Inhibitors of Indoleamine 2,3-Dioxygenase (IDO1) and Tryptophan 2,3-Dioxygenase (TDO2)

Simon Armitage, Thomas Pesnot, John Maclean, Sachin Mahale, Philip MacFaul, Sheenagh Aiken, Lucy Cartwright, Joshua Greally, Aleksandr Grisin, James Kelly, Kathryn Kilbride, Kyle Lyon, Elvis Maduli, William O’Neill, Robert Smith, Maria Tamara, Abhijith Thippeswamy, Andrew Tuffnell, Stuart Best, Matilda Bingham, Mary-Ann Campbell, Caroline Phillips, Richard Armer

Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP

Gianni Chessari, Ildiko M. Buck, James E. H. Day, Philip J. Day, Aman Iqbal, Christopher N. Johnson, Edward J. Lewis, Vanessa Martins, Darcey Miller, Michael Reader, David C. Rees, Sharna J. Rich, Emiliano Tamanini, Marc Vitorino, George A. Ward, Pamela A. Williams, Glyn Williams, Nicola E. Wilsher and Alison J.-A. Woolford

Strategies in the Search for New Lead Compounds or Original Working Hypotheses

Camille G. Wermuth, Bruno Villoutreix, Serge Grisoni, Anne Olivier, Jean-Philippe Rocher

Tetrahydroisoquinolines affect the whole-cell phenotype of Mycobacterium tuberculosis by inhibiting the ATP-dependent MurE ligase

Juan D. Guzman, Thomas Pesnot, Diana A. Barrera, Heledd M. Davies, Eleanor McMahon, Dimitrios Evangelopoulos, Parisa N. Mortazavi, Tulika Munshi, Arundhati Maitra, Eleanor D. Lamming, Richard Angell, Markus C. Gershater, Joanna M. Redmond, Deborah Needham, John M. Ward, Luis E. Cuca, Helen C. Hailes and Sanjib Bhakta

Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes

Vladimir M. Gun’ko, Rasoul Nasiri and Sergei S. Sazhin

Ligand Based Optimization, Synthesis and Docking of 1,2,3-Triazoles Inhibitors of P450 14α-Sterol Demethylase (CYP51)

Mohit Gupta, Yogesh Kumar, Sandeep Garg, N. Lathac and Brajendra K. Singh

Modulation of the transient outward current (Ito) in rat cardiac myocytes and human Kv4.3 channels by mefloquine

E.J. Perez-Cortes, A.A. Islas, J.P. Arevalo, C. Mancilla, E. Monjaraz, E.M. Salinas-Stefanon

Antagonism of human formyl peptide receptor 1 with natural compounds and their synthetic derivatives

Igor A. Schepetkina, Andrei I. Khlebnikovb, Liliya N. Kirpotinaa, Mark T. Quinn

Unusual interfacial phenomena at a surface of fullerite and carbon nanotubes

Vladimir M. Gun’ko, Vladimir V. Turov, Dmitry V. Schur, Vladimir I. Zarko, Gennady P. Prykhod’ko, Tetyana V. Krupska, Alina P. Golovan, Jadwiga Skubiszewska-Zięba, Barbara Charmas, Mykola T. Kartel

Structural features of resorcinol-formaldehyde resin chars and interfacial behavior of water co-adsorbed with low-molecular weight organics

V.M. Gun’ko, Viktor M Bogatyrov, Vladimir V Turov, R Leboda, Jadwiga Skubiszewska-Zieba, Ilya Urubkov

Discovery and Optimization of Novel Antagonists to the Human Neurokinin-3 Receptor for the Treatment of Sex-Hormone Disorders (Part I)

Hamid R. Hoveyda *, Graeme L. Fraser , Marie-Odile Roy , Guillaume Dutheuil , Frédéric Batt , Mohamed El Bousmaqui , Julien Korac , François Lenoir , Alexey Lapin , Sophie Noël , and Sébastien Blanc

Discovery of Small Molecules that Inhibit the Disordered Protein, p27Kip1

Luigi I. Iconaru, David Ban, Kavitha Bharatham, Arvind Ramanathan, Weixing Zhang, Anang A. Shelat, Jian Zuo & Richard W. Kriwacki

Modelling of Evaporation of Clusters and Nanodroplets of Organic Molecules Using Quantum Chemical and the Kinetic Gas Theory Methods

V.M. Gun’ko

Tioxazafen: A New Broad-Spectrum Seed Treatment Nematicide

Urszula Slomczynska, Michael S. South, Greg J. Bunkers, Donald Edgecomb, Dawn Wyse-Pester, Shaun Selness, Yiwei Ding, Jessica Christiansen, Kent Ediger, William Miller, Pana Charumilind, Gregory Hartmann, Jeremy Williams, Matthew Dimmic, Barry Shortt, William Haakenson, Al Wideman, Michael Crawford, Michelle Hresko, James McCarter

Identification of 5-Methoxyflavone as a Novel DNA Polymerase-Beta Inhibitor and Neuroprotective Agent against Beta-Amyloid Toxicity

Sara Merlo, Livia Basile, Maria Laura Giuffrida, Maria Angela Sortino, Salvatore Guccione, and Agata Copani

Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement

Tuyishime M, Lawrence R, Cocklin S.

Identification of a small molecule HIV-1 inhibitor that targets the capsid hexamer

Xu JP, Branson JD, Lawrence R, Cocklin S.

Synthesis and Biological Evaluation of New Hydrazone Derivatives of Quinoline and Their Cu(II) and Zn(II) Complexes against Mycobacterium tuberculosis

Mustapha C. Mandewale, Bapu Thorat, Dnyaneshwar Shelke, and Ramesh Yamgar

Substance Repurposing: A New Lease of Life

Robert Scoffin, Alan Rothaul

Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock

Dr. Jae Wook Lee1, Dr. Tsuyoshi Hirota, Dr. Anupriya Kumar, Dr. Nam-Jung Kim, Prof. Stephan Irle and Prof. Steve A. Kay

Evaporation of polar and nonpolar liquids from silica gels and fumed silica

V.M. Gun’ko, O.V. Goncharuk, J. Goworek

Influence of carbon deposits and subsequent silylation of silica gel on sorption efficiency of explosive nitramines

W. Tomaszewski, V.M. Gun’ko, J. Skubiszewska-Zięba, B. Charmas, R. Leboda

Novel 3-(1H-indol-3-yl)-2-[3-(4-methoxyphenyl)ureido]propanamides as selective agonists of human formyl-peptide receptor 2

Enza Lacivita, Igor A. Schepetkin, Madia L. Stama, Liliya N. Kirpotina, Nicola A. Colabufo, Roberto Perrone, Andrei I. Khlebnikov, Mark T. Quinnb, Marcello Leopoldo

Ligand-based virtual screening identifies a family of selective cannabinoid receptor 2 agonists

Matteo Gianella-Borradori, Ivy Christou, Carole J.R. Bataille, Rebecca L. Cross, Graham M. Wynne, David R. Greaves, Angela J. Russell

Structure Enabled Design of BAZ2-ICR, A Chemical Probe Targeting the Bromodomains of BAZ2A and BAZ2B

Ludovic Drouin, Sally McGrath, Lewis R. Vidler, Apirat Chaikuad, Octovia Monteiro, Cynthia Tallant, Martin Philpott, Catherine Rogers, Oleg Fedorov, Manjuan Liu, Wasim Akhtar, Angela Hayes, Florence Raynaud, Susanne Müller, Stefan Knapp and Swen Hoelder

The Location of Binding Sites for 2-GBI in the Voltage-Gated Proton Channel

Adam Chamberlin, Feng Qui, Sergei Noskov, Peter Larsson

Development of Small Molecule Non-peptide Formyl Peptide Receptor (FPR) Ligands and Molecular Modeling of Their Recognition

I.A. Schepetkin, A.I. Khlebnikov, M.P. Giovannoni, L.N. Kirpotina, A. Cilibrizzi and M.T. Quinn – See more

Drug Discovery with Data

Sian Harris

Inhibition of dihydroceramide desaturase activity by the sphingosine kinase inhibitor SKI II

F Cingolani, M Casasampere, P Sanllehi, J Casas, J Bujons, G Fabrias

Antagonism of human formyl peptide receptor 1 (FPR1) by chromones and related isoflavones

Igor A. Schepetkin, Liliya N. Kirpotina, Andrei I. Khlebnikov, c, Ni Cheng, Richard D. Ye, Mark T. Quinn

Small Molecule-facilitated Degradation of ANO1 Protein

Anke Bill, Michelle Lynn Hall, Jason Borawski, Catherine Hodgson, Jeremy Jenkins, Philippe Piechon, Oana Popa, Christopher Rothwell, Pamela Tranter, Scott Tria, Trixie Wagner, Lewis Whitehead and L. Alex Gaither

12 MAP4K4 as a Therapeutic Target in Cardiomyocyte Death: Novel inhibitors Identified through Pharmacophore Modelling and Virtual Screening

L R Fiedler, K Chapman, W Guo, S Kanaganayagam, C Low, C Traulau-Stewart, M D Schneider

Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement

Marina Tuyishime, Matt Danish, Amy Princiotto, Marie K. Mankowski, Rae Lawrence, Henry-Georges Lombart, Kirill Esikov, Joel Berniac, Kuang Liang, Jingjing Ji, Roger G. Ptak, Navid Madani, Simon Cocklin

Interfacial behavior of water bound to nitrocellulose containing residual nitric and sulfuric acids

Vladimir M. Gun’ko, Waldemar Tomaszewski, Tetyana V. Krupska, Konstantin V. Turov, Roman Leboda, Vladimir V. Turov

Compound benefits

Sian Harris

Cresset Software Helps Create New Ideas to Suggest New Chemistry or to Overcome Existing Patents

Paul J. Gane and A. W. Edith Chan

Repurposing: intelligent approaches

Scoffin, R.; Rothaul, A.

3-(1H-indol-3-yl)-2-[3-(4-nitrophenyl)ureido]propanamide enantiomers with human formyl-peptide receptor agonist activity: Molecular modeling of chiral recognition by FPR2

Igor A. Schepetkin, Liliya N. Kirpotina, Andrei I. Khlebnikov, Marcello Leopoldo, Ermelinda Lucente, Enza Lacivita, Paola De Giorgio, Mark T. Quinn

Scaffold Hopping in Medicinal Chemistry

Brown, Nathan

Bioisosteric Replacements for the Neurokinin 1 Receptor (NK1R)

Nathan Brown

A quantum chemical study of the processes during the evaporation of real-life Diesel fuel droplets

Vladimir M. Gun’ko, Rasoul Nasiri, Sergei S. Sazhin, Fabrice Lemoine, Frederic Grisch

Design, Synthesis, Biological Evaluation, and Molecular Modeling of Coumarin–Piperazine Derivatives as Acetylcholinesterase Inhibitors

Rahul P. Modh, Sivakumar Prasanth Kumar, Yogesh T. Jasrai, Kishor H. Chikhalia,*

Interfacial behavior of silicone oils interacting with nanosilica and silica gels

V.M. Gun’ko, V.V. Turov, T.V. Krupska, A.N. Ruban, A.I. Kazanets, R. Leboda, J. Skubiszewska-Zięba

Footprinting molecular electrostatic potential surfaces for calculation of solvation energies

Christian Solis Calero, Jochen Farwer, Eleanor J. Gardiner, Christopher A. Hunter, Mark Mackey, Serena Scuderi, Stuart Thompson and Jeremy G. Vinter

Prospective Use of Molecular Field Points in Ligand-Based Virtual Screening: Efficient Identification of new Reversible Cdc25 Inhibitors

James C. Collins, Alan Armstrong, Kathryn L. Chapman, Hayley C. Cordingley, Albert A. Jaxa-Chamiec, Katie E. Judd, David J. Mann, Katherine A. Scott, Catherine J. Tralau-Stewarta, Caroline M. R. Low

Limiting assumptions in molecular modeling: electrostatics

Garland R. Marshall

Toxoflavins and Deazaflavins as the First Reported Selective Small Molecule Inhibitors of Tyrosyl-DNA Phosphodiesterase II

Ali Raoof, Paul Depledge, Niall M. Hamilton, Nicola S. Hamilton, James R. Hitchin, Gemma V. Hopkins, Allan M. Jordan, Laura A. Maguire, Alison E. McGonagle, Daniel P. Mould, Mathew Rushbrooke, Helen F. Small, Kate M. Smith, Graeme J. Thomson, Fabrice Turlais, Ian D. Waddell, Bohdan Waszkowycz, Amanda J. Watson, Donald J. Ogilvie

Interplay of Self-Association and Solvation in Polar Liquids

Amenta; Cook; Hunter; Low; Sun; Vinter

Integrated structure-based activity prediction model of benzothiadiazines on various genotypes of HCV NS5b polymerase (1a, 1b and 4) and its application in the discovery of new derivatives

Mohamed A.H. Ismail, Dalal A. Abou El Ella, Khaled A.M. Abouzid, Amr H. Mahmoud

A field based 3D QSAR model of novel anti-microtubule agent noscapine and its derivatives

Seneha Santoshi; Pradeep Kumar Naik

Applying Ligands Profiling Using Multiple Extended Electron Distribution Based Field Templates and Feature Trees Similarity Searching in the Discovery of New Generation of Urea-Based Antineoplastic Ki

Eman M. Dokla, Amr H. Mahmoud, Mohamed S. A. Elsayed, Ahmed H. El-Khatib, Michael W. Linscheid, Khaled A. Abouzid

Synthesis, characterization, thermal and antioxidant studies of potassium dihydrobisphenothiazinyl borate and its transition metal complexes

Shahab A.A. Nami, Mahboob Alam, Ahmad Husain, Mehtab Parveen

Cottonised flax fibres vs. cotton fibres: structural, textural and adsorption characteristics

Lyuba I. Mikhalovska, Vladimir M. Gun’ko, Anna A. Rugal, Olena I. Oranska, Yuriy I. Gornikov, Claudine Morvan, Nadège Follain, Catherine Domas, Eugene M. Pakhlov, Sergey V. Mikhalovsky

Computational methods for scaffold hopping

Ansgar Schuffenhauer

Driving Forces of Conformational Changes in Single-Layer Graphene Oxide

Raymond L. D. Whitby, Vladimir M. Gun’ko, Alina Korobeinyk, Rosa Busquets, Andrew B. Cundy, Krisztina László, Jadwiga Skubiszewska-Zięba, Roman Leboda, Etelka Tombácz, Ildiko Y. Toth, Krisztina Kovacs, Sergey V. Mikhalovsky

IADE: A System for Intelligent Automatic Design of Bioisosteric Analogs

Peter Ertl, Richard Lewis: Novartis

Synthesis and Molecular Field Similarity Study for P53 Inhibitory Activity of Thiazol-2-yl Dithiocarbamate esters

Nayak; Chopra; Panesar

The design, synthesis and pharmacological characterization of novel β2-adrenoceptor antagonists

Hothersall; Black; Caddick; Vinter; Tinker; Baker

Gastrin-Releasing Peptide/Neuromedin B Receptor Antagonists PD176252, PD168368, and Related Analogs Are Potent Agonists of Human Formyl-Peptide Receptors

Igor A. Schepetkin, Liliya N. Kirpotina, Andrei I. Khlebnikov, Mark A. Jutila and Mark T. Quinn

Selectivity of Kinase Inhibitor Fragments

Paul Bamborough, Murray J. Brown, John A. Christopher, Chun-wa Chung and Geoff W. Mellor

Simulating Structures

Gardner, S

Moving from Novel Target to Novel Chemistry

Gardner, S

The Design and Application of Target-Focused Compound Libraries

C. John Harris, Richard D. Hill, David W. Sheppard, Martin J. Slater and Pieter F. W. Stouten

A Life in New Drug Research

James Black

Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib

Paul W. Manley, Nikolaus Stiefl, Sandra W. Cowan-Jacob, Susan Kaufman, Jürgen Mestan, Markus Wartmann, Marion Wiesmann, Richard Woodman, Neil Gallagher

Modulation of 11β-Hydroxysteroid Dehydrogenase Type 1 Activity by 1,5-Substituted 1H-Tetrazoles

Webster, S.P., Binnie, M., McConnell, K.M.M., Sooy, K., Ward, P., Greaney, M.F., Vinter, A., Pallin, T.D., Dyke, H.J., Gill, M.I.A., Warner, I., Seckl, J.R., Walker, B.R.

An efficient asymmetric synthesis of the potent β-blocker ICI-118,551 allows the determination of enantiomer dependency on biological activity

Baker; Hotersall; Fitzmaurice; Tucknott; Vinter; Tinker; Caddick

Synthesis, binding studies and molecular modeling of novel cannabinoid receptor ligands

Noha A. Osman, Amr H. Mahmoud, Marco Allarà, Raimund Niess, Khaled A. Abouzid, Vincenzo Di Marzo, Ashraf H. Abadi

Beyond Markush – Protecting Activity not Chemical Structure

Steve Gardner, Andy Vinter

Overcoming the Limitations of Chemical Structure

Dr Andy Vinter, Dr Steve Gardner, Dr Sally Rose

A Selective Pharmacophore Model for β2-Adrenoceptor Agonists

Rui-Juan Xing, Jian Wang, Li Pan, Mao-Sheng Cheng.

Chalcone Derivatives Inhibit Glutathione S-Transferase P1-1 Activity: Insights into the Interaction Mode of α, β-Unsaturated Carbonyl Compounds

Wang, J.; Wang, S.; Song, D.; Zhao, D.; Sha, Y.; Jiang, Y.; Jing, Y.; Cheng, M.

A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor

Tresadern, G.; Bemporad, D.; Howe, T.

3D-QSAR Studies of Matrix Metalloproteinase-13 Inhibitors

Kulkarni; Reddy; Ramadevi; Kezia; Rao

Novel Lead Structures for p38 MAP Kinase via FieldScreen Virtual Screening

Cheeseright, T. C.; Holm, M; Lehmann, F.; Luik, S.; Göttert, M.; Melville, J. L.; Laufer, S.

Identification of Novel Small-Molecule Agonists for Human Formyl Peptide Receptors and Pharmacophore Models of Their Recognition

Liliya N. Kirpotina, Andrei I. Khlebnikov, Igor A. Schepetkin, Richard D. Ye, Marie-Josèphe Rabiet, Mark A. Jutila and Mark T. Quinn

A Better Way to Understand the Activity, Toxicity and IP Risks of Drug Candidates

Steve Gardner, Andy Vinter

Demystifying Medicinal Chemistry Efforts

Steve Gardner

Discovery and Optimization of Highly Ligand-Efficient Oxytocin Receptor Antagonists Using Structure-Based Drug Design

Bellenie, B. R.; Barton, N. P.; Emmons, A. J.; Heer, J. P.; Salvagno, C.

Thrombogenic Collagen-Mimetic Peptides: Self-Assembly of Triple Helix-Based Fibrils Driven by Hydrophobic Interactions

Cejas, M. A.; Kinney, W. A.; Chen, C.; Vinter, J. G.; Almond, H. R.; Balss, K. M.; Maryanoff, C. A.; Schmidt, U.; Breslav, M.; Mahan, A.; Lacy, E.; Maryanoff, B. E.

The Practice of Medicinal Chemistry

Chast; Imming; Nowicki

Rationalizing the Activities of Diverse Cholecystokinin 2 Receptor Antagonists Using Molecular Field Points

Low, C. M. R.; Vinter, J. G.

Molecular Field Technology and its Applications in Drug Discovery

Sally Rose, Andy Vinter

Discovery and Biological Evaluation of Adamantyl Amide 11 β-HSD1 Inhibitors

Webster S. P.; Ward P.; Binnie M.; Craigie E.; McConnell K. M. M.; Sooy K.; Vinter A.; Secki J. R.; Walker B. R.

Substituent Effects on Aromatic Stacking Interactions

Cockroft, S. L.; Perkins, J.; Zonta C.; Adams H.; Spey S. E.; Low C. M. R.; Vinter J. G.; Lawson K. R.; Urch C. J.; Hunter C. A.

An Alignment-Free Methodology for Modeling Field-Based 3D-Structure Activity Relationships using Inductive Logic Programming

Buttingsrud, B; King, R. D.; Alsberg B. K.

Collagen-Related Peptides: Self-Assembly of Short, Single Strands into a Functional Biomaterial of Micrometer Scale

Cejas, M. A.; Kinney, W. A.; Chen, C.; Leo, G. C.; Tounge, B. A.; Vinter, J. G.; Joshi, P. P.; Maryanoff, B. E.

Atomarianones A and B: two cytotoxic meroditerpenes from the brown alga Taonia atomaria

Dennis Abatis, Constantinos Vagias, Dimitrios Galanakis, James N. Norris, Dimitri Moreau, Christos Roussakis, Vassilios Roussis

Scaffold Hopping with Molecular Field Points: Identification of a CCK2 Receptor Pharmacophore and its Use in the Design of a Prototypical Series of Pyrrole- and Imidazole-Based CCK2 Antagonists

Low, C. M. R.; Buck, I. M.; Cooke, T.; Cushnir, J. R.; Kalindjian, S. B.; Kotecha, A.; Pether, M. J.; Shankley, N. P.; Vinter, J. G.; Wright, L.

An Evaluation of Force-Field Treatments of Aromatic Interactions

Gianni Chessari,[a] Christopher A. Hunter,*[a] Caroline M. R. Low,[b] Martin J. Packer,[a] Jeremy G. Vinter,[b] and Cristiano Zonta[a]

Complementary Polytopic Interactions (CPI) as Revealed by Molecular Modelling Using the XED Force Field

Lozman, O.R.; Bushby, R. J.; Vinter, J. G.

Complimentary Polytopic Interactions

Arikainen; Boden; Bushby; Lozman; Vinter; Wood

The Matching of Electrostatic Extrema: A Useful Method in Drug Design? A Study of Phosphodiesterase III Inhibitors

Apaya, R. P.; Lucchese, B.; Price, S. L.; Vinter, J. G.

Multi-conformational Composite Molecular Fields in the Analysis of Drug Design. (1) Methodology and First Evaluation using 5HT and Histamine Action as Examples

Vinter, J. G.; Trollope, K. I.

Extended Electron Distributions Applied to the Molecular Mechanics of some Intermolecular Interactions

Vinter, J. G.

Molecular Modelling Approaches to Host-Guest Complexes

Vinter, J. G.; Saunders, M. R.

The Nature of Pi Pi Interactions

Hunter, C. A.; Sanders, J. K. M.

Strategies in Drug Design II- Modelling Studies on Phosphodiesterase Substrates and Inhibitors

Davis, A.; Warrington, B.; Vinter, J. G.