Stephen D. Pickett

24 papers Journal 24
YearRankTypeTitle / Venue / Authors
2026 J jnl
Query Matters: How Selection Strategies Influence Active Learning in Drug Discovery.
J. Chem. Inf. Model.
Huw J. Williams, Stephen D. Pickett, Andrew Baxter, David S. Palmer
2025 J jnl
Benchmarking 3D Structure-Based Molecule Generators.
J. Chem. Inf. Model.
Natasha Sanjrani, Damien E. Coupry, Peter Pogány, David S. Palmer, Stephen D. Pickett
2025 J jnl
Exploring BERT for Reaction Yield Prediction: Evaluating the Impact of Tokenization, Molecular Representation, and Pretraining Data Augmentation.
J. Chem. Inf. Model.
Adrian Krzyzanowski, Stephen D. Pickett, Peter Pogány
2025 J jnl
Visualising lead optimisation series using reduced graphs.
J. Cheminformatics
Jessica Stacey, Baptiste Canault, Stephen D. Pickett, Valerie J. Gillet
2024 J jnl
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
J. Chem. Inf. Model.
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, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans
2024 J jnl
bbSelect - An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-Groups.
J. Chem. Inf. Model.
Francesco Rianjongdee, David Palmer, Stephen D. Pickett, Peter Pogány, Nicholas C. O. Tomkinson, Darren V. S. Green
2023 J jnl
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models.
J. Chem. Inf. Model.
Jonathan G. M. Conn, James W. Carter, Justin J. A. Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinàs, Ekaterina Ratkova, Stephen D. Pickett, James L. McDonagh, David S. Palmer
2022 J jnl
Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.
J. Chem. Inf. Model.
Ellen E. Guest, Luis F. Cervantes, Stephen D. Pickett, Charles L. Brooks III, Jonathan D. Hirst
2020 J jnl
BRADSHAW: a system for automated molecular design.
J. Comput. Aided Mol. Des.
Darren V. S. Green, Stephen D. Pickett, Christopher N. Luscombe, Stefan Senger, David Marcus, Jamel Meslamani, David Brett, Adam Powell, Jonathan Masson
2020 J jnl
Correction to: BRADSHAW: a system for automated molecular design.
J. Comput. Aided Mol. Des.
Darren V. S. Green, Stephen D. Pickett, Christopher N. Luscombe, Stefan Senger, David Marcus, Jamel Meslamani, David Brett, Adam Powell, Jonathan Masson
2020 J jnl
Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries.
J. Chem. Inf. Model.
Silvia Amabilino, Peter Pogány, Stephen D. Pickett, Darren V. S. Green
2019 J jnl
De Novo Molecule Design by Translating from Reduced Graphs to SMILES.
J. Chem. Inf. Model.
Peter Pogány, Navot Arad, Sam Genway, Stephen D. Pickett
2013 J jnl
QSAR workbench: automating QSAR modeling to drive compound design.
J. Comput. Aided Mol. Des.
Richard Cox, Darren V. S. Green, Christopher N. Luscombe, Noj Malcolm, Stephen D. Pickett
2010 J jnl
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity.
J. Chem. Inf. Model.
George Papadatos, Muhammad Alkarouri, Valerie J. Gillet, Peter Willett, Visakan Kadirkamanathan, Christopher N. Luscombe, Gianpaolo Bravi, Nicola J. Richmond, Stephen D. Pickett, Jameed Hussain, John Pritchard, Anthony W. J. Cooper, Simon J. F. Macdonald
2009 J jnl
Analysis of Neighborhood Behavior in Lead Optimization and Array Design.
J. Chem. Inf. Model.
George Papadatos, Anthony W. J. Cooper, Visakan Kadirkamanathan, Simon J. F. Macdonald, Iain M. McLay, Stephen D. Pickett, John Pritchard, Peter Willett, Valerie J. Gillet
2008 J jnl
Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models.
J. Chem. Inf. Model.
Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
2008 J jnl
Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph Queries.
J. Chem. Inf. Model.
Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
2007 J jnl
Contemporary QSAR Classifiers Compared.
J. Chem. Inf. Model.
Craig L. Bruce, James L. Melville, Stephen D. Pickett, Jonathan D. Hirst
2006 J jnl
Training Similarity Measures for Specific Activities: Application to Reduced Graphs.
J. Chem. Inf. Model.
Kristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett
2004 J jnl
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data.
J. Chem. Inf. Model.
Gavin Harper, Gianpaolo Bravi, Stephen D. Pickett, Jameed Hussain, Darren V. S. Green
2003 J jnl
Optimizing the Size and Configuration of Combinatorial Libraries.
J. Chem. Inf. Comput. Sci.
Trudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett
2000 J jnl
Classification of Kinase Inhibitors Using BCUT Descriptors.
J. Chem. Inf. Comput. Sci.
Bernard Pirard, Stephen D. Pickett
2000 J jnl
Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries.
J. Chem. Inf. Comput. Sci.
Stephen D. Pickett, Iain M. McLay, David E. Clark
1996 J jnl
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ).
J. Chem. Inf. Comput. Sci.
Stephen D. Pickett, Jonathan S. Mason, Iain M. McLay