Search

10 results in Authors: Garrett Morris

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

754

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 25 September 2020

868

Downloads

Theoretical and Computational Chemistry

Working Paper

Understanding Conformational Entropy in Small Molecules

Lucian Chan, Garrett Morris, Geoffrey Hutchison

Version 2 posted 01 March 2021

2,231

Downloads

Theoretical and Computational Chemistry

Working Paper

Bayesian Optimization for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 4 posted 12 February 2019

1,871

Downloads

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

595

Downloads

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

725

Downloads

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

1,620

Downloads

Citations

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

401

Downloads

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

447

Downloads

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

788

Downloads

Citations

Search

Refine Search

10 results in Garrett Morris in Authors: Garrett Morris

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

Understanding Ring Puckering in Small Molecules and Cyclic Peptides

Understanding Conformational Entropy in Small Molecules

Bayesian Optimization for Conformer Generation

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

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

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

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

Learning Protein-Ligand Binding Affinity with Atomic Environment Vectors

10 results in Authors: Garrett Morris

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