| Cross-validation pitfalls when selecting and assessing regression and classification models D Krstajic, LJ Buturovic, DE Leahy, S Thomas Journal of cheminformatics 6, 1-15, 2014 | 1006 | 2014 |
| Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases T Rodgers, D Leahy, M Rowland Journal of pharmaceutical sciences 94 (6), 1259-1276, 2005 | 804 | 2005 |
| GPTIPS: an open source genetic programming toolbox for multigene symbolic regression DP Searson, DE Leahy, MJ Willis Proceedings of the International multiconference of engineers and computer …, 2010 | 515 | 2010 |
| Metabolism: A Bottleneck in In Vitro Toxicological Test Development: The Report and Recommendations of ECVAM Workshop 54 S Coecke, H Ahr, BJ Blaauboer, S Bremer, S Casati, J Castell, R Combes, ... Alternatives to Laboratory Animals 34 (1), 49-84, 2006 | 221 | 2006 |
| Intrinsic molecular volume as a measure of the cavity term in linear solvation energy relationships: octanol-water partition coefficients and aqueous solubilities DE Leahy Journal of pharmaceutical sciences 75 (7), 629-636, 1986 | 193 | 1986 |
| Tissue distribution of basic drugs: accounting for enantiomeric, compound and regional differences amongst β-blocking drugs in rat T Rodgers, D Leahy, M Rowland Journal of pharmaceutical sciences 94 (6), 1237-1248, 2005 | 135 | 2005 |
| Model solvent systems for QSAR Part I. Propylene glycol dipelargonate (PGDP). A new standard solvent for use in partition coefficient determination DE Leahy, PJ Taylor, AR Wait Quantitative Structure‐Activity Relationships 8 (1), 17-31, 1989 | 118 | 1989 |
| Model solvent systems for QSAR. Part 3. An LSER analysis of the ‘critical quartet.’New light on hydrogen bond strength and directionality R Alan Journal of the Chemical Society, Perkin Transactions 2, 705-722, 1992 | 113 | 1992 |
| Application of a generic physiologically based pharmacokinetic model to the estimation of xenobiotic levels in human plasma FA Brightman, DE Leahy, GE Searle, S Thomas Drug metabolism and disposition 34 (1), 94-101, 2006 | 73 | 2006 |
| Model solvent systems for QSAR. Part 2. Fragment values (f-values) for the critical quartet DE Leahy, JJ Morris, PJ Taylor, AR Wait J. Chem. Soc., Perkin Trans 2, 723-731, 1992 | 66 | 1992 |
| Linear solvation energy relationships. A comparison of molar volume and intrinsic molecular volume as measures of the cavity term in reversed phase liquid chromatography DE Leahy, PW Carr, RS Pearlman, RW Taft, MJ Kamlet Chromatographia 21 (8), 473-477, 1986 | 66 | 1986 |
| Automated QSPR through competitive workflow J Cartmell, S Enoch, D Krstajic, DE Leahy Journal of computer-aided molecular design 19 (11), 821-833, 2005 | 65 | 2005 |
| QSAR, rational approaches to the design of bioactive compounds C Silipo, A Vittoria European Symposium on Quantitative Structure-Activity Relationships 1990 …, 1991 | 61* | 1991 |
| The lithiation of gem-bis (pyrazol-1-yl) alkanes AR Katritzky, AE Abdel-Rahman, DE Leahy, OA Schwarz Tetrahedron 39 (24), 4133-4142, 1983 | 61 | 1983 |
| Partition and distribution coefficients of solutes and drugs in brush border membrane vesicles CJ Alcorn, RJ Simpson, DE Leahy, TJ Peters Biochemical pharmacology 45 (9), 1775-1782, 1993 | 60 | 1993 |
| Application of a generic physiologically based pharmacokinetic model to the estimation of xenobiotic levels in rat plasma FA Brightman, DE Leahy, GE Searle, S Thomas Drug metabolism and disposition 34 (1), 84-93, 2006 | 54 | 2006 |
| Integrating invitro ADMET data through generic physiologically based pharmacokinetic models DE Leahy Expert opinion on drug metabolism & toxicology 2 (4), 619-628, 2006 | 49 | 2006 |
| Physiologically-based kinetic modelling (PBK Modelling): Meeting the 3Rs agenda. The report and recommendations of ECVAM Workshop 63. P Prieto, BJ Blaauboer, FY Bois, A Boobis, C Brochot, S Coecke, A Freidig, ... Alternatives to laboratory animals: ATLA 35 (6), 661-671, 2007 | 43 | 2007 |
| Physiologically-based Kinetic Modelling (PBK Modelling): Meeting the 3Rs Agenda: The Report and Recommendations of ECVAM Workshop 63a MB d'Yvoire, P Prieto, BJ Blaauboer, FY Bois, A Boobis, C Brochot, ... Alternatives to Laboratory Animals 35 (6), 661-671, 2007 | 42 | 2007 |
| Chemical Descriptors Library (CDL): a generic, open source software library for chemical informatics VJ Sykora, DE Leahy Journal of chemical information and modeling 48 (10), 1931-1942, 2008 | 41 | 2008 |
