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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Chris de Graaf

5 results in Authors: Chris de Graaf

Biological and Medicinal Chemistry

MolScore: A scoring and evaluation framework for de novo drug design

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 2 posted 05 March 2024

994

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Biological and Medicinal Chemistry

Modern hit-finding with structure-guided de novo design: identification of novel nanomolar adenosine A2A receptor ligands using reinforcement learning

Morgan Thomas, Pierre G. Matricon, Robert J. Gillespie, Maja Napiórkowska, Hannah Neale, Jonathan S. Mason, Jason Brown, Charlotte Fieldhouse, Nigel A. Swain, Tian Geng, Noel M. O'Boyle, Francesca Deflorian, Andreas Bender, Chris de Graaf

Version 2 posted 22 October 2024

753

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Theoretical and Computational Chemistry

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

523

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1

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Theoretical and Computational Chemistry

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Version 1 posted 02 March 2021

948

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Biological and Medicinal Chemistry

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Willem Jespers, Grégory Verdon, Jhonny Azuaje, maria majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andy Dore, Jonathan S. Mason, Johan Åqvist, Robert M. Cooke, Eddy Sotelo, Hugo Gutierrez de Teran

Version 1 posted 24 December 2019

608

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