Stephen D. Pickett - researchr alias

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Viewing Publication 1 - 21 from 21

2025

Visualising lead optimisation series using reduced graphsJessica Stacey, Baptiste Canault, Stephen D. Pickett, Valerie J. Gillet. jcheminf, 17(1):60, December 2025. [doi]

2024

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary InformationWouter 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. jcisd, 64(7):2331-2344, 2024. [doi]

bbSelect - An Open-Source Tool for Performing a 3D Pharmacophore-Driven Diverse Selection of R-GroupsFrancesco Rianjongdee, David Palmer 0002, Stephen D. Pickett, Peter Pogány, Nicholas C. O. Tomkinson, Darren V. S. Green. jcisd, 64(12):4687-4699, 2024. [doi]

2023

Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning ModelsJonathan 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. jcisd, 63(4):1099-1113, February 2023. [doi]

2022

Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4Ellen E. Guest, Luis F. Cervantes, Stephen D. Pickett, Charles L. Brooks III, Jonathan D. Hirst. jcisd, 62(6):1458-1470, 2022. [doi]

2020

2019

De Novo Molecule Design by Translating from Reduced Graphs to SMILESPeter Pogány, Navot Arad, Sam Genway, Stephen D. Pickett. jcisd, 59(3):1136-1146, 2019. [doi]

2013

QSAR workbench: automating QSAR modeling to drive compound designRichard Cox, Darren V. S. Green, Christopher N. Luscombe, Noj Malcolm, Stephen D. Pickett. jcamd, 27(4):321-336, 2013. [doi]

2010

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and LipophilicityGeorge Papadatos, Muhammad Alkarouri, Valerie J. Gillet, Peter Willett 0002, 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. jcisd, 50(10):1872-1886, 2010. [doi]

2009

Analysis of Neighborhood Behavior in Lead Optimization and Array DesignGeorge Papadatos, Anthony W. J. Cooper, Visakan Kadirkamanathan, Simon J. F. Macdonald, Iain M. McLay, Stephen D. Pickett, John Pritchard, Peter Willett 0002, Valerie J. Gillet. jcisd, 49(2):195-208, 2009. [doi]

2008

Evolving Interpretable Structure-Activity Relationships. 1. Reduced Graph QueriesKristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett. jcisd, 48(8):1543-1557, 2008. [doi]

Evolving Interpretable Structure-Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple ModelsKristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett. jcisd, 48(8):1558-1570, 2008. [doi]

2007

Contemporary QSAR Classifiers ComparedCraig L. Bruce, James L. Melville, Stephen D. Pickett, Jonathan D. Hirst. jcisd, 47(1):219-227, 2007. [doi]

2006

Training Similarity Measures for Specific Activities: Application to Reduced GraphsKristian Birchall, Valerie J. Gillet, Gavin Harper, Stephen D. Pickett. jcisd, 46(2):577-586, 2006. [doi]

2004

The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening DataGavin Harper, Gianpaolo Bravi, Stephen D. Pickett, Jameed Hussain, Darren V. S. Green. jcisd, 44(6):2145-2156, 2004. [doi]

2003

Optimizing the Size and Configuration of Combinatorial LibrariesTrudi Wright, Valerie J. Gillet, Darren V. S. Green, Stephen D. Pickett. jcisd, 43(2):381-390, 2003. [doi]

2000

Enhancing the Hit-to-Lead Properties of Lead Optimization LibrariesStephen D. Pickett, Iain M. McLay, David E. Clark. jcisd, 40(2):263-272, 2000. [doi]

Classification of Kinase Inhibitors Using BCUT DescriptorsBernard Pirard, Stephen D. Pickett. jcisd, 40(6):1431-1440, 2000. [doi]

1996

Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)Stephen D. Pickett, Jonathan S. Mason, Iain M. McLay. jcisd, 36(6):1214-1223, 1996. [doi]

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