Diverse, high-quality test set for the validation of protein− ligand docking performance MJ Hartshorn, ML Verdonk, G Chessari, SC Brewerton, WTM Mooij, ... Journal of medicinal chemistry 50 (4), 726-741, 2007 | 673 | 2007 |
Energy landscapes: from clusters to biomolecules DJ Wales, JPK Doye, MA Miller, PN Mortenson, TR Walsh Advances in Chemical Physics 115, 1-111, 2000 | 354 | 2000 |
Efficient exploration of chemical space by fragment-based screening RJ Hall, PN Mortenson, CW Murray Progress in biophysics and molecular biology 116 (2-3), 82-91, 2014 | 166 | 2014 |
Protein− ligand docking against non-native protein conformers ML Verdonk, PN Mortenson, RJ Hall, MJ Hartshorn, CW Murray Journal of chemical information and modeling 48 (11), 2214-2225, 2008 | 153 | 2008 |
Docking performance of fragments and druglike compounds ML Verdonk, I Giangreco, RJ Hall, O Korb, PN Mortenson, CW Murray Journal of medicinal chemistry 54 (15), 5422-5431, 2011 | 143 | 2011 |
Assessing the lipophilicity of fragments and early hits PN Mortenson, CW Murray Journal of computer-aided molecular design 25 (7), 663-667, 2011 | 133 | 2011 |
Energy landscapes, global optimization and dynamics of the polyalanine PN Mortenson, DJ Wales The Journal of Chemical Physics 114 (14), 6443-6454, 2001 | 101 | 2001 |
Discovery of 2-(6-{[(6-Fluoroquinolin-2-yl)methyl]amino}bicyclo[3.1.0]hex-3-yl)-N-hydroxypyrimidine-5-carboxamide (CHR-3996), a Class I Selective Orally Active … D Moffat, S Patel, F Day, A Belfield, A Donald, M Rowlands, J Wibawa, ... Journal of medicinal chemistry 53 (24), 8663-8678, 2010 | 100 | 2010 |
Energy landscapes of model polyalanines PN Mortenson, DA Evans, DJ Wales The Journal of chemical physics 117 (3), 1363-1376, 2002 | 100 | 2002 |
Crystals of binary Lennard-Jones solids TF Middleton, J Hernández-Rojas, PN Mortenson, DJ Wales Physical Review B 64 (18), 184201, 2001 | 98 | 2001 |
DNA gyrase (GyrB)/topoisomerase IV (ParE) inhibitors: Synthesis and antibacterial activity SP East, CB White, O Barker, S Barker, J Bennett, D Brown, EA Boyd, ... Bioorganic & medicinal chemistry letters 19 (3), 894-899, 2009 | 89 | 2009 |
Discovery of novel inhibitors of Trypanosoma cruzi trans-sialidase from in silico screening J Neres, ML Brewer, L Ratier, H Botti, A Buschiazzo, PN Edwards, ... Bioorganic & medicinal chemistry letters 19 (3), 589-596, 2009 | 85 | 2009 |
Fragment-to-lead medicinal chemistry publications in 2018 DA Erlanson, IJP de Esch, W Jahnke, CN Johnson, PN Mortenson Journal of medicinal chemistry 63 (9), 4430-4444, 2020 | 67 | 2020 |
Structure–activity and structure–conformation relationships of Aryl propionic acid inhibitors of the kelch-like ECH-associated protein 1/nuclear factor erythroid 2-related … TD Heightman, JF Callahan, E Chiarparin, JE Coyle, C Griffiths-Jones, ... Journal of medicinal chemistry 62 (9), 4683-4702, 2019 | 66 | 2019 |
Fragment-based discovery of potent and selective DDR1/2 inhibitors CW Murray, V Berdini, IM Buck, ME Carr, A Cleasby, JE Coyle, JE Curry, ... ACS medicinal chemistry letters 6 (7), 798-803, 2015 | 65 | 2015 |
Fragment-to-lead medicinal chemistry publications in 2019 W Jahnke, DA Erlanson, IJP De Esch, CN Johnson, PN Mortenson, ... Journal of medicinal chemistry 63 (24), 15494-15507, 2020 | 58 | 2020 |
Fragment-to-lead medicinal chemistry publications in 2017: miniperspective PN Mortenson, DA Erlanson, IJP De Esch, W Jahnke, CN Johnson Journal of Medicinal Chemistry 62 (8), 3857-3872, 2018 | 57 | 2018 |
Pyrrolopyrimidine compounds and their uses GE Besong, CT Brain, CA Brooks, MS Congreve, C Dagostin, G He, ... US Patent 8,685,980, 2014 | 54 | 2014 |
Fragment-to-Lead Medicinal Chemistry Publications in 2016: Miniperspective CN Johnson, DA Erlanson, W Jahnke, PN Mortenson, DC Rees Journal of medicinal chemistry 61 (5), 1774-1784, 2017 | 51 | 2017 |
Fragment-based discovery of 7-azabenzimidazoles as potent, highly selective, and orally active CDK4/6 inhibitors YS Cho, H Angove, C Brain, CHT Chen, H Cheng, R Cheng, R Chopra, ... ACS Medicinal Chemistry Letters 3 (6), 445-449, 2012 | 42 | 2012 |