ESOL: estimating aqueous solubility directly from molecular structure JS Delaney Journal of chemical information and computer sciences 44 (3), 1000-1005, 2004 | 859 | 2004 |
Predicting aqueous solubility from structure JS Delaney Drug discovery today 10 (4), 289-295, 2005 | 243 | 2005 |
Physical and molecular properties of agrochemicals: an analysis of screen inputs, hits, leads, and products ED Clarke, JS Delaney Chimia 57 (11), 731-731, 2003 | 101 | 2003 |
Modern agrochemical research: a missed opportunity for drug discovery? J Delaney, E Clarke, D Hughes, M Rice Drug Discovery Today 11 (17-18), 839-845, 2006 | 89 | 2006 |
Finding and filling protein cavities using cellular logic operations JS Delaney Journal of Molecular Graphics 10 (3), 174-177, 1992 | 69 | 1992 |
Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds JS Delaney Molecular diversity 1, 217-222, 1996 | 61 | 1996 |
Virtual screening using binary kernel discrimination: analysis of pesticide data DJ Wilton, RF Harrison, P Willett, J Delaney, K Lawson, G Mullier Journal of chemical information and modeling 46 (2), 471-477, 2006 | 59 | 2006 |
Targeting chemical inputs and optimising HTS for agrochemical discovery SC Smith, JS Delaney, MP Robinson, MJ Rice Combinatorial Chemistry & High Throughput Screening 8 (7), 577-587, 2005 | 15 | 2005 |
Modelling iterative compound optimisation using a self-avoiding walk J Delaney Drug discovery today 14 (3-4), 198-207, 2009 | 13 | 2009 |
Rapid construction of data tables for quantitative structure-activity relationship studies JS Delaney, A Mullaley, GW Mullier, GJ Sexton, R Taylor, RC Viner Journal of chemical information and computer sciences 33 (1), 174-178, 1993 | 4 | 1993 |
Prediction of abraham descriptors for agrochemicals P Japertas, A Sazonovas, ED Clarke, JS Delaney PhysChem Forum 4, 2, 2007 | 3 | 2007 |
Adverse outcome pathway (AOP) -informed tiered testing to predict developmental or reproductive toxicity (DART) risks during new active substance R&D R Currie, J Delany, N Kidley, K Papachristos, K Wolton, D Cowie, ... Toxicology Letters 295, S47, 2018 | | 2018 |
Identifying the “DARTable genome” and understanding trigger conditions for Quantitative Adverse Outcome Pathways are necessary for predictive DART RA Currie, D Cowie, J Delaney, A Kende, N Kidley, S Modi, P Rawlinson, ... Reproductive Toxicology 72, 19, 2017 | | 2017 |
Linear scaling mapping of chemical space JS Delaney 239th ACS National Meeting, San Francisco, CA, United States, CINF-73, 2010 | | 2010 |
AGRO 63-Abraham descriptors relating to agrochemical transport processes ED Clarke, J Delaney, PJ Jurgutis, P Japertas ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 234, 2007 | | 2007 |
AGRO 64-Agrochemicals and log P octanol: Evaluation of structure based predictions ED Clarke, J Delaney, P Japertas, PJ Jurgutis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 234, 2007 | | 2007 |
Knowledge based screening J Delaney 229th ACS National Meeting, San Diego, CA, United States, COMP-103, 2005 | | 2005 |