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Theoretical and Computational Chemistry

Working Paper

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 23 May 2019

755

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1

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Biological and Medicinal Chemistry

Working Paper

Identification of histone peptide binding specificity and small molecule ligands for the bromodomains of TRIM33α and TRIM33β

Angelina Sekirnik, Jessica Reynolds, Larissa See, Joseph Bluck, Amy Scorah, Cynthia Tallant, Bernadette Lee, Katarzyna Leszczynska, Rachel Grimley, Ian Storer, Marta Malattia, Sara Crespillo, Sofia Caria, Stephanie Duclos, Ester Hammond, Stefan Knapp, Garrett Morris, Fernanda Duarte, Philip Biggin, Stuart Conway

Version 1 posted 29 March 2022

451

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Theoretical and Computational Chemistry

Working Paper

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 02 August 2019

597

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Theoretical and Computational Chemistry

Working Paper

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 27 January 2021

729

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Theoretical and Computational Chemistry

Working Paper

Understanding Conformational Entropy in Small Molecules

Lucian Chan, Garrett Morris, Geoffrey Hutchison

Version 2 posted 01 March 2021

2,620

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Biological and Medicinal Chemistry

Working Paper

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

Rocco Meli, Andrew Anighoro, Mike Bodkin, Garrett Morris, Philip Biggin

Version 1 posted 22 December 2020

803

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2

Citations

Theoretical and Computational Chemistry

Working Paper

SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses

Susan Leung, Michael Bodkin, Frank von Delft, Paul Brennan, Garrett Morris

Version 1 posted 10 May 2019

1,659

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Bayesian Optimization for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 4 posted 12 February 2019

1,879

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Biological and Medicinal Chemistry

Working Paper

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel Homberg, Menke Janosch, Garrett M. Morris, Oliver Koch

Version 1 posted 08 May 2023

430

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Theoretical and Computational Chemistry

Working Paper

How to make machine learning scoring functions competitive with FEP

Matthew Warren, ísak Valsson, Charlotte Deane, Aniket Magarkar, Garrett Morris, Philip Biggin

Version 1 posted 24 June 2024

534

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11 results in Garrett Morris in Authors: Garrett Morris

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Identification of histone peptide binding specificity and small molecule ligands for the bromodomains of TRIM33α and TRIM33β

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses

Understanding Conformational Entropy in Small Molecules

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

SuCOS is Better than RMSD for Evaluating Fragment Elaboration and Docking Poses

Bayesian Optimization for Conformer Generation

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

How to make machine learning scoring functions competitive with FEP

11 results in Authors: Garrett Morris

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation