Citations

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

ChemMedChem | 2020

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

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

Biochemical Pharmacology | 2020

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

Data in Brief | 2020

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

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

ACS Omega | 2020

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

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

BioChem Pharmacology | 2020

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

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

New Journal of Chemistry | 2020

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

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

Journal of Biomolecular Structure and Dynamics | 2020

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

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

J. Med. Chem. | 2019

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

Marine Drugs | 2019

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

Molecules | 2019

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

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

ChemMedChem | 2019

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

ChemDiv | 2019

Alexei Pushechnikov, Volodymyr Kysil, Roman Timakhov

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

The Journal of Antibiotics | 2019

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

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

Marine Drugs | 2018

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

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

RSC Advances | 2018

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

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

Breast Cancer Research Treatment | 2018

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

ChemMedChem | 2018

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

Molecules | 2018

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

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

Medicinal Research Reviews | 2018

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

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

Molecules | 2018

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

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

Bioorganic and Medicinal Chemistry | 2018

Pakhuri Mehta, Shubham Srivastava, Manish Sharma, Ruchi Malik

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

New Phytologist | 2017

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

Journal of Leukocyte Biology | 2017

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

Letters in Drug Design and Discovery | 2017

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

Chemical Biology and Drug Design | 2017

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

Chemistry Select | 2017

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

Biochemical Pharmacology | 2017

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

Nature Scientific Reports | 2017

Sarfaraz Alam, Feroz Khan

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

Bioorganic & Medicinal Chemistry Letters | 2017

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

Journal of Medicinal Chemistry | 2017

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

Molecular and Cellular Probes | 2017

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

Journal of Molecular Graphics and Modelling | 2016

Julia Lorenzo, Ángel M. Montaña

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

Journal of Agricultural and Food Chemistry | 2016

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

PNAS | 2016

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

Chemical Physics | 2016

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

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

DU-JAIST Indo-Japan Symposium on Chemistry of Functional Molecules/Materials | 2016

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

Journal of Medicinal Chemistry | 2016

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

Applied Surface Science | 2016

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

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

RSC Advances | 2016

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

Pharmacophore | 2016

Yaseen Gigani, Swati Gupta, Andrew Lynn, Kamlesh Asotra

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

Pharmaceutical and Biomedical Research | 2016

Yaseen Gigani , Swati Gupta, Andrew Lynn, Kamlesh Asotra

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

International Immunopharmacology | 2015

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

Unusual interfacial phenomena at a surface of fullerite and carbon nanotubes

Chemical Physics | 2015

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

Nature Scientific Reports | 2015

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

Chemistry, Physics and Technology of Surface | 2015

V.M. Gun’ko

Tioxazafen: A New Broad-Spectrum Seed Treatment Nematicide

Discovery and Synthesis of Crop Protection Products | 2015

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

Journal of Natural Products | 2015

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

Bioorg Med Chem Lett. 2016 Jan 1;26(1):228-34. doi: 10.1016/j.bmcl.2015.10.080. Epub | 2015

Tuyishime M, 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

Bioinorganic Chemistry and Applications | 2015

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

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

ChemMedChem | 2015

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

Substance Repurposing: A New Lease of Life

European Biopharmaceutical Review | 2015

Robert Scoffin, Alan Rothaul

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

Journal of Medicinal Chemistry | 2015

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

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

Colloids and Surfaces A: Physicochemical and Engineering Aspects | 2015

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

Colloids and Surfaces A: Physicochemical and Engineering Aspects | 2015

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

Applied Surface Science | 2015

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

Bioorganic & Medicinal Chemistry | 2015

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

Bioorganic & Medicinal Chemistry | 2015

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

Journal of Medicinal Chemistry | 2015

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

Journal of Medicinal Chemistry | 2015

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

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

The Journal of Chemical Physics | 2015

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)

Current Challenges in Drug Discovery Research Conference | 2015

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

Toxicology and Applied Pharmacology | 2015

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

Small Molecule-facilitated Degradation of ANO1 Protein

The Journal of Biological Chemistry | 2014

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

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

Journal of Lipid Research | 2014

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

Drug Discovery with Data

Scientific Computing World | 2014

Sian Harris

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

University of Calgary | 2014

Adam Chamberlin, Feng Qui, Sergei Noskov, Peter Larsson

Compound benefits

Scientific Computing World | 2014

Sian Harris

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

Central European Journal of Chemistry | 2014

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

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

Genetic Engineering News | 2014

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

Interplay of Self-Association and Solvation in Polar Liquids

Journal of the American Chemical Society | 2013

Amenta; Cook; Hunter; Low; Sun; Vinter

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

Biochemical Pharmacology | 2013

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

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

J Med Chem 2013, 56, 6352 | 2013

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

Interfacial behavior of silicone oils interacting with nanosilica and silica gels

Journal of Colloid and Interface Science | 2013

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

Repurposing: intelligent approaches

European Biopharmaceutical Review | 2013

Scoffin, R.; Rothaul, A.

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

Fluid Phase Equilibria | 2013

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

Wiley | 2013

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

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

RSC Advances | 2012

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

Bioorganic & Medicinal Chemistry | 2012

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

Driving Forces of Conformational Changes in Single-Layer Graphene Oxide

ACS Nano | 2012

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

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012

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

PLOS | 2012

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

International Journal of Fundamental & Applied Sciences | 2012

Seneha Santoshi; Pradeep Kumar Naik

IADE: A System for Intelligent Automatic Design of Bioisosteric Analogs

J. Comput.-Aided Mol. Des. DOI 10.1007/s10822-012-9609-3 | 2012

Peter Ertl, Richard Lewis: Novartis

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

British Journal of Pharmacology | 2011

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

Molecular Pharmacology | 2011

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

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

International Journal of Research in Pharmaceutical and Biomedical Sciences | 2011

Nayak; Chopra; Panesar

Selectivity of Kinase Inhibitor Fragments

Journal of Medicinal Chemistry | 2011

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

Simulating Structures

Scientific American (Pathways) | 2011

Gardner, S

Moving from Novel Target to Novel Chemistry

Genetic Engineering News | 2011

Gardner, S

The Design and Application of Target-Focused Compound Libraries

The Design and Application of Target-Focused Compound Libraries | 2011

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

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

Bioorganic & Medicinal Chemistry Letters doi: 10.1016/j.bmcl.2010.04.055 | 2010

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

Bioorganic & Medicinal Chemistry | 2010

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

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

Chemical Communications | 2010

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

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

Bioorganic & Medicinal Chemistry | 2010

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

A Life in New Drug Research

British Journal of Pharmacology | 2010

James Black

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

Molecular Pharmacology | 2009

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

Licensing Executives Society, 129 | 2009

Steve Gardner, Andy Vinter

Beyond Markush – Protecting Activity not Chemical Structure

Innovations in Pharmaceutical Technology, Autumn, 42-46 | 2009

Steve Gardner, Andy Vinter

Overcoming the Limitations of Chemical Structure

Drug Discovery World, Summer, 58-63 | 2009

Dr Andy Vinter, Dr Steve Gardner, Dr Sally Rose

A Selective Pharmacophore Model for β2-Adrenoceptor Agonists

Molecules, 14, 4486-4496 | 2009

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

Chem. Biol. Drug. Des., 73, 511-514 | 2009

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

J. Mol. Graphics. Modell., 27, 860-870 | 2009

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

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

Bioorg Med. Chem. Lett., 19, 990-994 | 2009

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

3D-QSAR Studies of Matrix Metalloproteinase-13 Inhibitors

Rasayan Journal of Chemistry | 2009

Kulkarni; Reddy; Ramadevi; Kezia; Rao

Novel Lead Structures for p38 MAP Kinase via FieldScreen Virtual Screening

J. Med. Chem., 52, 4200-4209 | 2009

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

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

J. Med. Chem., 51, 565–573 | 2008

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

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

Proc. Natl. Acad. Sci. USA, 105, 8513-8518 | 2008

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

Elsevier | 2008

Chast; Imming; Nowicki

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

J. Am. Chem. Soc., 129, 2202-2203 | 2007

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

Bioorg. Med. Chem. Lett., 17, 2838-2843 | 2007

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

Molecular Field Technology and its Applications in Drug Discovery

Innovations in Pharmaceutical Technology, 14-18 | 2007

Sally Rose, Andy Vinter

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

J. Chemometrics, 21, 509-519 | 2007

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

Substituent Effects on Aromatic Stacking Interactions

Org. Bio. Chem., 5, 1062-1080 | 2007

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.

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

Tetrahedron Letters | 2005

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

Complimentary Polytopic Interactions

Angewandte Chemie | 2000

Arikainen; Boden; Bushby; Lozman; Vinter; Wood

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

J. Comput.-Aided Mol. Des., 9, 297-307 | 1995

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

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

J. Comput.-Aided Mol. Des., 9, 33-43 | 1995

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

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

J. Comput.-Aided Mol. Des., 8, 653-668 | 1994

Vinter, J. G.

Molecular Modelling Approaches to Host-Guest Complexes

Host-Guest Molecular Interactions: from Chemistry to Biology, Ciba Foundation Symposium, No 158. p24 | 1991

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

The Nature of Pi Pi Interactions

J. Am. Chem. Soc., 112, 5525-5534 | 1990

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

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

J. Comput.-Aided Mol. Des., 1, 97-120 | 1987

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