摘要：本文收集了Cresset产品及其场技术(Forge, SPARK,Torch, Blaze, XED Filed Technology)在最近几年发表的文章，包括在3D-QSAR、骨架跃迁、虚拟筛选,与分子叠合等领域的应用。

Title Author(s) Publication Year
Electrostatic complementarity as a fast and effective tool to optimize binding and selectivity of protein-ligand complexes Matthias R. Bauer, Mark D Mackey J Med Chem 2019
In Silico Discovery of a Small Molecule Suppressing Lung Carcinoma A549 Cells Proliferation and Inducing Autophagy via mTOR Pathway Inhibition Liyuan Liu, Li Liu, Zhen Tian, Yifan Li, Changhong Shi, Junling Shi, Sanhua Wei⊥, Yong Zhao, Caiqing Zhang, Bing Bai§, Zhinan Chen, and Hai Zhang Molecular Pharmaceutics 2018
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 Marine Drugs 2018
Synthesis, Anti-Inflammatory Activity, and In Silico Study of Novel Diclofenac and Isatin Conjugates Musab Mohamed Ibrahim, Tilal Elsaman, and Mosab Yahya Al-Nour International Journal of Medicinal Chemistry 2018
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 Molecules 2018
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 Journal of Drug Design and Research 2018
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 Breast Cancer Research Treatment 2018
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 ChemMedChem 2018
Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency Off-Rate and Potency Megan E. Meuser, Michael B. Murphy, Adel A. Rashad, Simon Cocklin Molecules 2018
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 Medicinal Research Reviews 2018
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 RSC Advances 2018
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 Bioorganic and Medicinal Chemistry 2018
Identification of potentially potent Heme Oxygenase 1 inhibitors through 3D-QSAR coupled to scaffold hopping analysis Giuseppe Floresta, Emanuele Amata, Maria Dichiara, Agostino Marrazzo, Loredana Salerno, Giuseppe Romeo, Orazio Prezzavento, Valeria Pittala,Antonio Rescifina ChemMedChem 2018
Hyphenated 3D-QSAR statistical model-scaffold hopping analysis for the identification of potentially potent and selective sigma-2 receptor ligands Giuseppe Floresta, Antonio Rescifina, Agostino Marrazzo, Maria Dichiara, Venerando Pistarà, Valeria Pittalà, Orazio Prezzavento, Emanuele Amata European Journal of Medicinal Chemistry 2017
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 Bioorganic & Medicinal Chemistry Letters 2017
3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7 Sarfaraz Alam, Feroz Khan Nature Scientific Reports 2017
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 Bioorganic & Medicinal Chemistry Letters 2017
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 Journal of Medicinal Chemistry 2017
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 Biochemical Pharmacology 2017
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 Chemistry Select 2017
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 Chemical Biology and Drug Design 2017
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 Letters in Drug Design and Discovery 2017
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 Journal of Medicinal Chemistry 2017
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 Journal of Leukocyte Biology 2017
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 Frontiers in Molecular Neuroscience 2017
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 RSC Advances 2016
BKCa Channel based chemical entity recognition using Patent data curation and Molecular Field Alignment Technique Yaseen Gigani, Swati Gupta, Andrew Lynn, Kamlesh Asotra Pharmacophore 2016
Identification of BKCa channel openers by Molecular Field Alignment and Patent data-driven analysis Yaseen Gigani , Swati Gupta, Andrew Lynn, Kamlesh Asotra Pharmaceutical and Biomedical Research 2016
Interactions of human serum albumin with doxorubicin in different media Vladimir M. Gun’koa, Vladimir V. Turov, Tetyana V. Krupska, Magdalina D. Tsapko Chemical Physics 2016
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 BMC Medical Genomics 2016
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 PNAS 2016
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 Journal of Agricultural and Food Chemistry 2016
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 Redx 2016
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 cytotoxicity Julia Lorenzo, Ángel M. Montaña Journal of Molecular Graphics and Modelling 2016
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 Applied Surface Science 2016
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 Journal of Medicinal Chemistry 2016
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 DU-JAIST Indo-Japan Symposium on Chemistry of Functional Molecules/Materials 2016
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 Bioinorganic Chemistry and Applications 2015
Identification of a small molecule HIV-1 inhibitor that targets the capsid hexamer Xu JP, Branson JD, Lawrence R, Cocklin S. Bioorg Med Chem Lett. 2016 Feb 1;26(3):824-8. doi: 10.1016/j.bmcl.2015.12.087. Epub 2015
Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement Tuyishime M, Lawrence R, Cocklin S. Bioorg Med Chem Lett. 2016 Jan 1;26(1):228-34. doi: 10.1016/j.bmcl.2015.10.080. Epub 2015
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 Journal of Natural Products 2015
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 Discovery and Synthesis of Crop Protection Products 2015
Modelling of Evaporation of Clusters and Nanodroplets of Organic Molecules Using Quantum Chemical and the Kinetic Gas Theory Methods V.M. Gun’ko Chemistry, Physics and Technology of Surface 2015
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 Nature Scientific Reports 2015
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 Chemical Physics 2015
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 International Immunopharmacology 2015
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 Toxicology and Applied Pharmacology 2015
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 Current Challenges in Drug Discovery Research Conference 2015
Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes Vladimir M. Gun’ko, Rasoul Nasiri and Sergei S. Sazhin The Journal of Chemical Physics 2015
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 Journal of Antimicrobial Chemotherapy 2015
Strategies in the Search for New Lead Compounds or Original Working Hypotheses Camille G. Wermuth, Bruno Villoutreix, Serge Grisoni, Anne Olivier, Jean-Philippe Rocher The Practice of Medicinal Chemistry 2015
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 Journal of Medicinal Chemistry 2015
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 Journal of Medicinal Chemistry 2015
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 Bioorganic & Medicinal Chemistry 2015
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 Bioorganic & Medicinal Chemistry 2015
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 Applied Surface Science 2015
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 Colloids and Surfaces A: Physicochemical and Engineering Aspects 2015
Evaporation of polar and nonpolar liquids from silica gels and fumed silica V.M. Gun’ko, O.V. Goncharuk, J. Goworek Colloids and Surfaces A: Physicochemical and Engineering Aspects 2015
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 ChemMedChem 2015
Substance Repurposing: A New Lease of Life Robert Scoffin, Alan Rothaul European Biopharmaceutical Review 2015
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 Journal of Medicinal Chemistry 2015
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 Bioorganic & Medicinal Chemistry Letters 2014
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 The Journal of Biological Chemistry 2014
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 Biochemical Pharmacology 2014
Inhibition of dihydroceramide desaturase activity by the sphingosine kinase inhibitor SKI II F Cingolani, M Casasampere, P Sanllehi, J Casas, J Bujons, G Fabrias Journal of Lipid Research 2014
Drug Discovery with Data Sian Harris Scientific Computing World 2014
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 Current Medicinal Chemistry 2014
The Location of Binding Sites for 2-GBI in the Voltage-Gated Proton Channel Adam Chamberlin, Feng Qui, Sergei Noskov, Peter Larsson University of Calgary 2014
Compound benefits Sian Harris Scientific Computing World 2014
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 Central European Journal of Chemistry 2014
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 Genetic Engineering News 2014
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,* Wiley 2013
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 Fluid Phase Equilibria 2013
Bioisosteric Replacements for the Neurokinin 1 Receptor (NK1R) Nathan Brown Scaffold Hopping in Medicinal Chemistry 2013
Limiting assumptions in molecular modeling: electrostatics Garland R. Marshall Journal of Computer-Aided Molecular Design 2013
Scaffold Hopping in Medicinal Chemistry Brown, Nathan Wiley 2013
Interplay of Self-Association and Solvation in Polar Liquids Amenta; Cook; Hunter; Low; Sun; Vinter Journal of the American Chemical Society 2013
Repurposing: intelligent approaches Scoffin, R.; Rothaul, A. European Biopharmaceutical Review 2013
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 Journal of Colloid and Interface Science 2013
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 Physical Chemistry Chemical Physics 2013
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 MedChemComm 2013
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 J Med Chem 2013, 56, 6352 2013
Cresset Software Helps Create New Ideas to Suggest New Chemistry or to Overcome Existing Patents Paul J. Gane and A. W. Edith Chan Molecular Fields in Ligand Discovery 2013
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 Biochemical Pharmacology 2013
A field based 3D QSAR model of novel anti-microtubule agent noscapine and its derivatives Seneha Santoshi; Pradeep Kumar Naik International Journal of Fundamental & Applied Sciences 2012
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 Kinase Inhibitors Eman M. Dokla, Amr H. Mahmoud, Mohamed S. A. Elsayed, Ahmed H. El-Khatib, Michael W. Linscheid, Khaled A. Abouzid PLOS 2012
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 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2012
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 ACS Nano 2012
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 Bioorganic & Medicinal Chemistry 2012
Computational methods for scaffold hopping Ansgar Schuffenhauer WIREs Comput Mol Sci 2012. doi: 10.102/wcms.1106 2012
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 RSC Advances 2012
IADE: A System for Intelligent Automatic Design of Bioisosteric Analogs Peter Ertl, Richard Lewis: Novartis J. Comput.-Aided Mol. Des. DOI 10.1007/s10822-012-9609-3 2012
Moving from Novel Target to Novel Chemistry Gardner, S Genetic Engineering News 2011
Simulating Structures Gardner, S Scientific American (Pathways) 2011
Selectivity of Kinase Inhibitor Fragments Paul Bamborough, Murray J. Brown, John A. Christopher, Chun-wa Chung and Geoff W. Mellor Journal of Medicinal Chemistry 2011
Synthesis and Molecular Field Similarity Study for P53 Inhibitory Activity of Thiazol-2-yl Dithiocarbamate esters Nayak; Chopra; Panesar International Journal of Research in Pharmaceutical and Biomedical Sciences 2011
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 Molecular Pharmacology 2011
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 and Application of Target-Focused Compound Libraries 2011
The design, synthesis and pharmacological characterization of novel β2-adrenoceptor antagonists Hothersall; Black; Caddick; Vinter; Tinker; Baker British Journal of Pharmacology 2011
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. Bioorganic & Medicinal Chemistry Letters doi: 10.1016/j.bmcl.2010.04.055 2010
A Life in New Drug Research James Black British Journal of Pharmacology 2010
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 Bioorganic & Medicinal Chemistry 2010
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 Chemical Communications 2010
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 Bioorganic & Medicinal Chemistry 2010
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 Molecular Pharmacology 2009
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. J. Med. Chem., 52, 4200-4209 2009
3D-QSAR Studies of Matrix Metalloproteinase-13 Inhibitors Kulkarni; Reddy; Ramadevi; Kezia; Rao Rasayan Journal of Chemistry 2009
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. Bioorg Med. Chem. Lett., 19, 990-994 2009
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor Tresadern, G.; Bemporad, D.; Howe, T. J. Mol. Graphics. Modell., 27, 860-870 2009
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. Chem. Biol. Drug. Des., 73, 511-514 2009
A Selective Pharmacophore Model for β2-Adrenoceptor Agonists Rui-Juan Xing, Jian Wang, Li Pan, Mao-Sheng Cheng. Molecules, 14, 4486-4496 2009
Overcoming the Limitations of Chemical Structure Dr Andy Vinter, Dr Steve Gardner, Dr Sally Rose Drug Discovery World, Summer, 58-63 2009
Demystifying Medicinal Chemistry Efforts Steve Gardner Genetic Engineering News, September 1, 34-35 2009
Beyond Markush – Protecting Activity not Chemical Structure Steve Gardner, Andy Vinter Innovations in Pharmaceutical Technology, Autumn, 42-46 2009
A Better Way to Understand the Activity, Toxicity and IP Risks of Drug Candidates Steve Gardner, Andy Vinter Licensing Executives Society, 129 2009
Rationalizing the Activities of Diverse Cholecystokinin 2 Receptor Antagonists Using Molecular Field Points Low, C. M. R.; Vinter, J. G. J. Med. Chem., 51, 565–573 2008
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. Proc. Natl. Acad. Sci. USA, 105, 8513-8518 2008
The Practice of Medicinal Chemistry Chast; Imming; Nowicki Elsevier 2008
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. Org. Bio. Chem., 5, 1062-1080 2007
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. J. Am. Chem. Soc., 129, 2202-2203 2007
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. Bioorg. Med. Chem. Lett., 17, 2838-2843 2007
An Alignment-Free Methodology for Modeling Field-Based 3D-Structure Activity Relationships using Inductive Logic Programming Buttingsrud, B; King, R. D.; Alsberg B. K. J. Chemometrics, 21, 509-519 2007
Molecular Field Technology and its Applications in Drug Discovery Sally Rose, Andy Vinter Innovations in Pharmaceutical Technology, 14-18 2007
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. J. Med. Chem., 48, 6790-6802 2005
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 Tetrahedron Letters 2005
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] Chem. Eur. J., 8, 13, 2860-2867 2002
Complementary Polytopic Interactions (CPI) as Revealed by Molecular Modelling Using the XED Force Field Lozman, O.R.; Bushby, R. J.; Vinter, J. G. J. Chem. Soc. Perkin, 2, 1446-1453 2001
Complimentary Polytopic Interactions Arikainen; Boden; Bushby; Lozman; Vinter; Wood Angewandte Chemie 2000
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. J. Comput.-Aided Mol. Des., 9, 33-43 1995
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. J. Comput.-Aided Mol. Des., 9, 297-307 1995
Extended Electron Distributions Applied to the Molecular Mechanics of some Intermolecular Interactions Vinter, J. G. J. Comput.-Aided Mol. Des., 8, 653-668 1994
Molecular Modelling Approaches to Host-Guest Complexes Vinter, J. G.; Saunders, M. R. Host-Guest Molecular Interactions: from Chemistry to Biology, Ciba Foundation Symposium, No 158. p249-261 (Wiley) 1991
The Nature of Pi Pi Interactions Hunter, C. A.; Sanders, J. K. M. J. Am. Chem. Soc., 112, 5525-5534 1990
Strategies in Drug Design II- Modelling Studies on Phosphodiesterase Substrates and Inhibitors Davis, A.; Warrington, B.; Vinter, J. G. J. Comput.-Aided Mol. Des., 1, 97-120 1987