Christopher N. Luscombe

The developability of heteroaromatic and heteroaliphatic rings – do some have a better pedigree as potential drug molecules than others?

Timothy J. Ritchie, Simon J. F. Macdonald, Simon Peace et al. · MedChemComm · 2012 · 174 citations

Combinatorial Chemistry, Cyp450 Inhibition Data, Molecular Biology +20

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity

George Papadatos, M. Alkarouri, Valerie J. Gillet et al. · Journal of Chemical Information and Modeling · 2010 · 130 citations

Pharmaceutical Research, Hit Identification, Molecular Biology +23

Increasing small molecule drug developability in sub-optimal chemical space

Timothy J. Ritchie, Simon J. F. Macdonald, Simon Peace et al. · MedChemComm · 2013 · 101 citations

Engineering, Chemical Analysis, Opls Regression Models +19

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz et al. · Journal of Chemical Information and Modeling · 2023 · 94 citations · Full text

Engineering, Machine Learning, Machine Learning Tool +19

On the mechanism of human intestinal absorption

Michael H. Abraham, Yuan H. Zhao, Joelle Le et al. · European Journal of Medicinal Chemistry · 2002 · 78 citations

Nutrition, Physiology, Gastroenterology +5