Computational analysis of molecular diversity for drug discovery. - Martin J. Bayley; Valerie J. Gillet; Peter Willett 002; John Bradshaw; Darren V. S. Green (RECOMB, 1999)

Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. - Valerie J. Gillet; Peter Willett 002; John Bradshaw; Darren V. S. Green (J. Chem. Inf. Comput. Sci., 1999)

Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design. - Andrew R. Leach; John Bradshaw; Darren V. S. Green; Michael M. Hann; John J. Delany III (J. Chem. Inf. Comput. Sci., 1999)

PLUMS: a Program for the Rapid Optimization of Focused Libraries. - Gianpaolo Bravi; Darren V. S. Green; Michael M. Hann; Andrew R. Leach (J. Chem. Inf. Comput. Sci., 2000)

Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection. - Andrew R. Leach; Darren V. S. Green; Michael M. Hann; Duncan B. Judd; Andrew C. Good (J. Chem. Inf. Comput. Sci., 2000)

Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination. - Gavin Harper; John Bradshaw; John C. Gittins; Darren V. S. Green; Andrew R. Leach (J. Chem. Inf. Comput. Sci., 2001)

Combinatorial Library Design Using a Multiobjective Genetic Algorithm. - Valerie J. Gillet; Wael Khatib; Peter Willett 002; Peter J. Fleming; Darren V. S. Green (J. Chem. Inf. Comput. Sci., 2002)

Optimizing the Size and Configuration of Combinatorial Libraries. - Trudi Wright; Valerie J. Gillet; Darren V. S. Green; Stephen D. Pickett (J. Chem. Inf. Comput. Sci., 2003)

The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data. - Gavin Harper; Gianpaolo Bravi; Stephen D. Pickett; Jameed Hussain; Darren V. S. Green (J. Chem. Inf. Model., 2004)

Computer-aided molecular design under the SWOTlight. - Darren V. S. Green; Andrew R. Leach; Martha S. Head (J. Comput. Aided Mol. Des., 2012)

QSAR workbench: automating QSAR modeling to drive compound design. - Richard Cox; Darren V. S. Green; Christopher N. Luscombe; Noj Malcolm; Stephen D. Pickett (J. Comput. Aided Mol. Des., 2013)

OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data. - Anthony R. Bradley; Ian D. Wall; Darren V. S. Green; Charlotte M. Deane; Brian D. Marsden (J. Chem. Inf. Model., 2014)

WONKA: objective novel complex analysis for ensembles of protein-ligand structures. - Anthony R. Bradley; Ian D. Wall; Frank von Delft; Darren V. S. Green; Charlotte M. Deane; Brian D. Marsden (J. Comput. Aided Mol. Des., 2015)

CADD medicine: design is the potion that can cure my disease. - Eric S. Manas; Darren V. S. Green (J. Comput. Aided Mol. Des., 2017)

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. - Andreas Verras; Chris L. Waller; Peter Gedeck; Darren V. S. Green; Thierry Kogej; Anandkumar Raichurkar; Manoranjan Panda; Anang A. Shelat; Julie Clark; R. Kiplin Guy; George Papadatos; Jeremy N. Burrows (J. Chem. Inf. Model., 2017)

BRADSHAW: a system for automated molecular design. - Darren V. S. Green; Stephen D. Pickett; Christopher N. Luscombe; Stefan Senger; David Marcus; Jamel Meslamani; David Brett; Adam Powell; Jonathan Masson (J. Comput. Aided Mol. Des., 2020)

Correction to: BRADSHAW: a system for automated molecular design. - Darren V. S. Green; Stephen D. Pickett; Christopher N. Luscombe; Stefan Senger; David Marcus; Jamel Meslamani; David Brett; Adam Powell; Jonathan Masson (J. Comput. Aided Mol. Des., 2020)

Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries. - Silvia Amabilino; Peter Pogány; Stephen D. Pickett; Darren V. S. Green (J. Chem. Inf. Model., 2020)

MAIP: a web service for predicting blood-stage malaria inhibitors. - Nicolas Bosc; Eloy Felix; Ricardo Arcila; David Mendez; Martin R. Saunders; Darren V. S. Green; Jason Ochoada; Anang A. Shelat; Eric J. Martin; Preeti Iyer; Ola Engkvist; Andreas Verras; et al. (J. Cheminformatics, 2021)

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. - Shunzhou Wan; Agastya P. Bhati; David W. Wright 001; Ian D. Wall; Alan P. Graves; Darren V. S. Green; Peter V. Coveney (J. Chem. Inf. Model., 2022)

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. - Wouter Heyndrickx; Lewis H. Mervin; Tobias Morawietz; Noé Sturm; Lukas Friedrich; Adam Zalewski; Anastasia Pentina; Lina Humbeck; Martijn Oldenhof; Ritsuya Niwayama; Peter Schmidtke; Nikolas Fechner; et al. (J. Chem. Inf. Model., 2024)

bbSelect - An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-Groups. - Francesco Rianjongdee; David Palmer 002; Stephen D. Pickett; Peter Pogány; Nicholas C. O. Tomkinson; Darren V. S. Green (J. Chem. Inf. Model., 2024)