| RasMol: Biomolecular Graphics for All R Sayle, J Milner-White Trends in Biochemical Science (TIBS) 20 (9), 374-376, 1995 | 3388 | 1995 |
| ZINC20—a free ultralarge-scale chemical database for ligand discovery JJ Irwin, KG Tang, J Young, C Dandarchuluun, BR Wong, M Khurelbaatar, ... Journal of chemical information and modeling 60 (12), 6065-6073, 2020 | 446 | 2020 |
| Big data from pharmaceutical patents: a computational analysis of medicinal chemists’ bread and butter N Schneider, DM Lowe, RA Sayle, MA Tarselli, GA Landrum Journal of medicinal chemistry 59 (9), 4385-4402, 2016 | 375 | 2016 |
| The CHEMDNER corpus of chemicals and drugs and its annotation principles M Krallinger, O Rabal, F Leitner, M Vazquez, D Salgado, Z Lu, R Leaman, ... Journal of cheminformatics 7, 1-17, 2015 | 335 | 2015 |
| Recognition of analogous and homologous protein folds: analysis of sequence and structure conservation RB Russell, MAS Saqi, RA Sayle, PA Bates, MJE Sternberg Journal of molecular biology 269 (3), 423-439, 1997 | 246 | 1997 |
| Virtual network file server RA Sayle US Patent 6,356,863, 2002 | 238 | 2002 |
| Comparing structural fingerprints using a literature-based similarity benchmark NM O’Boyle, RA Sayle Journal of cheminformatics 8, 1-14, 2016 | 203 | 2016 |
| Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity N Schneider, D Lowe, R Sayle, G Landrum Journal of chemical information and modeling 55 (1), 39-53, 2015 | 195 | 2015 |
| RasMol v2. 5 a molecular visualisation program R Sayle Biomolecular Structure, Glaxo Research and Development, Greenford, Middlesex …, 1995 | 126* | 1995 |
| Recognition of analogous and homologous protein folds--assessment of prediction success and associated alignment accuracy using empirical substitution matrices. RB Russell, MA Saqi, PA Bates, RA Sayle, MJ Sternberg Protein Engineering 11 (1), 1-9, 1998 | 91 | 1998 |
| So you think you understand tautomerism? RA Sayle Journal of Computer-Aided Molecular Design 24 (6), 485-496, 2010 | 87 | 2010 |
| DSC: public domain protein secondary structure predication RD King, MAS Saqi, RA Sayle, MJE Sternberg Computer applications in the biosciences 13 (4), 473-474, 1997 | 85 | 1997 |
| LeadMine: a grammar and dictionary driven approach to entity recognition DM Lowe, RA Sayle Journal of cheminformatics 7, 1-9, 2015 | 81 | 2015 |
| Get Your Atoms in Order An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm N Schneider, RA Sayle, GA Landrum Journal of chemical information and modeling 55 (10), 2111-2120, 2015 | 80 | 2015 |
| Lingos, finite state machines, and fast similarity searching JA Grant, JA Haigh, BT Pickup, A Nicholls, RA Sayle Journal of chemical information and modeling 46 (5), 1912-1918, 2006 | 70 | 2006 |
| Using Matched Molecular Series as a Predictive Tool to Optimize Biological Activity NM O’Boyle, J Boström, RA Sayle, A Gill Journal of Medicinal Chemistry 57 (6), 2704-2713, 2014 | 67 | 2014 |
| Annotated chemical patent corpus: a gold standard for text mining SA Akhondi, AG Klenner, C Tyrchan, AK Manchala, K Boppana, D Lowe, ... PloS one 9 (9), e107477, 2014 | 66 | 2014 |
| RasMol: A program for fast realistic rendering of molecular structures with shadows R Sayle, A Bissell Proceedings of the 10th Eurographics UK 92, 7-9, 1992 | 60 | 1992 |
| On the need for an international effort to capture, share and use crystallization screening data J Newman, EE Bolton, J Müller-Dieckmann, VJ Fazio, DT Gallagher, ... Acta Crystallographica Section F: Structural Biology and Crystallization …, 2012 | 49 | 2012 |
| Hyperactive molecules and the World-Wide-Web information system O Casher, GK Chandramohan, MJ Hargreaves, C Leach, P Murray-Rust, ... Journal of the Chemical Society, Perkin Transactions 2, 7-11, 1995 | 46 | 1995 |
Noel M. O'BoyleComputational Chemist, Sosei Heptares, Cambridge, UKVerified email at soseiheptares.com
