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Darren V. S. Green
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2020 – today
- 2024
- [j21]Wouter Heyndrickx
, Lewis H. Mervin
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 64(7): 2331-2344 (2024) - [j20]Francesco Rianjongdee
bbSelect - An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-Groups. J. Chem. Inf. Model. 64(12): 4687-4699 (2024) - 2022
- [j19]Shunzhou Wan
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. J. Chem. Inf. Model. 62(10): 2561-2570 (2022) - 2021
- [j18]Nicolas Bosc
MAIP: a web service for predicting blood-stage malaria inhibitors. J. Cheminformatics 13(1): 13 (2021) - 2020
- [j17]Darren V. S. Green
BRADSHAW: a system for automated molecular design. J. Comput. Aided Mol. Des. 34(7): 747-765 (2020) - [j16]Darren V. S. Green
Correction to: BRADSHAW: a system for automated molecular design. J. Comput. Aided Mol. Des. 34(7): 767 (2020) - [j15]Silvia Amabilino, Peter Pogány
Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries. J. Chem. Inf. Model. 60(12): 5699-5713 (2020)
2010 – 2019
- 2017
- [j14]Eric S. Manas, Darren V. S. Green
CADD medicine: design is the potion that can cure my disease. J. Comput. Aided Mol. Des. 31(3): 249-253 (2017) - [j13]Andreas Verras
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition. J. Chem. Inf. Model. 57(3): 445-453 (2017) - 2015
- [j12]Anthony R. Bradley, Ian D. Wall, Frank von Delft
WONKA: objective novel complex analysis for ensembles of protein-ligand structures. J. Comput. Aided Mol. Des. 29(10): 963-973 (2015) - 2014
- [j11]Anthony R. Bradley, Ian D. Wall, Darren V. S. Green
OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data. J. Chem. Inf. Model. 54(10): 2636-2646 (2014) - 2013
- [j10]Richard Cox, Darren V. S. Green
QSAR workbench: automating QSAR modeling to drive compound design. J. Comput. Aided Mol. Des. 27(4): 321-336 (2013) - 2012
- [j9]Darren V. S. Green
Computer-aided molecular design under the SWOTlight. J. Comput. Aided Mol. Des. 26(1): 51-56 (2012)
2000 – 2009
- 2004
- [j8]Gavin Harper, Gianpaolo Bravi, Stephen D. Pickett, Jameed Hussain, Darren V. S. Green
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data. J. Chem. Inf. Model. 44(6): 2145-2156 (2004) - 2003
- [j7]Trudi Wright, Valerie J. Gillet
Optimizing the Size and Configuration of Combinatorial Libraries. J. Chem. Inf. Comput. Sci. 43(2): 381-390 (2003) - 2002
- [j6]Valerie J. Gillet
Combinatorial Library Design Using a Multiobjective Genetic Algorithm. J. Chem. Inf. Comput. Sci. 42(2): 375-385 (2002) - 2001
- [j5]Gavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach
Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination. J. Chem. Inf. Comput. Sci. 41(5): 1295-1300 (2001) - 2000
- [j4]Andrew R. Leach
Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection. J. Chem. Inf. Comput. Sci. 40(5): 1262-1269 (2000) - [j3]Gianpaolo Bravi, Darren V. S. Green, Michael M. Hann, Andrew R. Leach
PLUMS: a Program for the Rapid Optimization of Focused Libraries. J. Chem. Inf. Comput. Sci. 40(6): 1441-1448 (2000)
1990 – 1999
- 1999
- [j2]Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green
Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties. J. Chem. Inf. Comput. Sci. 39(1): 169-177 (1999) - [j1]Andrew R. Leach
Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design. J. Chem. Inf. Comput. Sci. 39(6): 1161-1172 (1999) - [c1]Martin J. Bayley, Valerie J. Gillet, Peter Willett, John Bradshaw, Darren V. S. Green:
Computational analysis of molecular diversity for drug discovery. RECOMB 1999: 321-330
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