Papers citing Cresset applications

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

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

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

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

Rational design, synthesis and biological profiling of new KDM4C inhibitors

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

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

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

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

Alexei Pushechnikov, Volodymyr Kysil, Roman Timakhov

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

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

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

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

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

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

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

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

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

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

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

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

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

Sarfaraz Alam, Feroz Khan

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

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

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

Lucy Owen, Katie Laird, Philippe B. Wilson

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

Interactions of human serum albumin with doxorubicin in different media

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

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

Yaseen Gigani , Swati Gupta, Andrew Lynn, Kamlesh Asotra

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

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

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

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

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

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

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

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

Substance Repurposing: A New Lease of Life

Robert Scoffin, Alan Rothaul

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

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

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

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

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

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

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

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.

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

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

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

Adam Chamberlin, Feng Qui, Sergei Noskov, Peter Larsson

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

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

Repurposing: intelligent approaches

Scoffin, R.; Rothaul, A.

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

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

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

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,*

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

Interplay of Self-Association and Solvation in Polar Liquids

Amenta; Cook; Hunter; Low; Sun; Vinter

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

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

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

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

Seneha Santoshi; Pradeep Kumar Naik

IADE: A System for Intelligent Automatic Design of Bioisosteric Analogs

Peter Ertl, Richard Lewis: Novartis

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

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

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

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

Moving from Novel Target to Novel Chemistry

Gardner, S

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

Nayak; Chopra; Panesar

Selectivity of Kinase Inhibitor Fragments

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

Simulating Structures

Gardner, S

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

A Life in New Drug Research

James Black

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.

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

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

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.

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

Steve Gardner, Andy Vinter

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

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

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

The Practice of Medicinal Chemistry

Chast; Imming; Nowicki

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.

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.

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.

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.

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

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

Molecular Field Technology and its Applications in Drug Discovery

Sally Rose, Andy Vinter

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

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.