| PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results SL Dixon, AM Smondyrev, EH Knoll, SN Rao, DE Shaw, RA Friesner Journal of computer-aided molecular design 20, 647-671, 2006 | 1310 | 2006 |
| PHASE: a novel approach to pharmacophore modeling and 3D database searching SL Dixon, AM Smondyrev, SN Rao Chemical biology & drug design 67 (5), 370-372, 2006 | 687 | 2006 |
| Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods J Duan, SL Dixon, JF Lowrie, W Sherman Journal of Molecular Graphics and Modelling 29 (2), 157-170, 2010 | 470 | 2010 |
| Large-scale systematic analysis of 2D fingerprint methods and parameters to improve virtual screening enrichments M Sastry, JF Lowrie, SL Dixon, W Sherman Journal of chemical information and modeling 50 (5), 771-784, 2010 | 377 | 2010 |
| Semiempirical molecular orbital calculations with linear system size scaling SL Dixon, KM Merz Jr The Journal of chemical physics 104 (17), 6643-6649, 1996 | 309 | 1996 |
| Fast, accurate semiempirical molecular orbital calculations for macromolecules SL Dixon, KM Merz Jr The Journal of chemical physics 107 (3), 879-893, 1997 | 257 | 1997 |
| Automated descriptor selection for quantitative structure-activity relationships using generalized simulated annealing JM Sutter, SL Dixon, PC Jurs Journal of chemical information and computer sciences 35 (1), 77-84, 1995 | 246 | 1995 |
| Rapid shape-based ligand alignment and virtual screening method based on atom/feature-pair similarities and volume overlap scoring GM Sastry, SL Dixon, W Sherman Journal of chemical information and modeling 51 (10), 2455-2466, 2011 | 230 | 2011 |
| Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition RG Susnow, SL Dixon Journal of chemical information and computer sciences 43 (4), 1308-1315, 2003 | 223 | 2003 |
| AutoQSAR: an automated machine learning tool for best-practice quantitative structure–activity relationship modeling SL Dixon, J Duan, E Smith, CD Von Bargen, W Sherman, MP Repasky Future medicinal chemistry 8 (15), 1825-1839, 2016 | 150 | 2016 |
| Quantitative structure‐activity relationships for toxicity of phenols using regression analysis and computational neural networks L Xu, JW Ball, SL Dixon, PC Jurs Environmental Toxicology and Chemistry: An International Journal 13 (5), 841-851, 1994 | 150 | 1994 |
| In silico models for the prediction of dose-dependent human hepatotoxicity A Cheng, SL Dixon Journal of computer-aided molecular design 17, 811-823, 2003 | 148 | 2003 |
| Estimation of pKa for organic oxyacids using calculated atomic charges SL Dixon, PC Jurs Journal of computational chemistry 14 (12), 1460-1467, 1993 | 133 | 1993 |
| Quantum mechanical models correlating structure with selectivity: predicting the enantioselectivity of β-amino alcohol catalysts in aldehyde alkylation MC Kozlowski, SL Dixon, M Panda, G Lauri Journal of the American Chemical Society 125 (22), 6614-6615, 2003 | 132 | 2003 |
| One-dimensional molecular representations and similarity calculations: methodology and validation SL Dixon, KM Merz Journal of Medicinal Chemistry 44 (23), 3795-3809, 2001 | 116 | 2001 |
| Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method A van der Vaart, V Gogonea, SL Dixon, KM Merz Jr Journal of Computational Chemistry 21 (16), 1494-1504, 2000 | 102 | 2000 |
| Charge-transfer interactions in macromolecular systems: a new view of the protein/water interface G Nadig, LC Van Zant, SL Dixon, KM Merz Journal of the American Chemical Society 120 (22), 5593-5594, 1998 | 98 | 1998 |
| The hidden component of size in two-dimensional fragment descriptors: side effects on sampling in bioactive libraries SL Dixon, RT Koehler Journal of medicinal chemistry 42 (15), 2887-2900, 1999 | 97 | 1999 |
| Reliable and accurate solution to the induced fit docking problem for protein–ligand binding EB Miller, RB Murphy, D Sindhikara, KW Borrelli, MJ Grisewood, F Ranalli, ... Journal of Chemical Theory and Computation 17 (4), 2630-2639, 2021 | 86 | 2021 |
| Bioactive diversity and screening library selection via affinity fingerprinting SL Dixon, HO Villar Journal of chemical information and computer sciences 38 (6), 1192-1203, 1998 | 81 | 1998 |
