Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4. - Garrett M. Morris; David S. Goodsell; Ruth Huey; Arthur J. Olson (J. Comput. Aided Mol. Des., 1996)

Computational Coevolution of Antiviral Drug Resistance. - Christopher D. Rosin; Richard K. Belew; Garrett M. Morris; Arthur J. Olson; David S. Goodsell (Artif. Life, 1998)

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. - Garrett M. Morris; David S. Goodsell; Robert S. Halliday; Ruth Huey; William E. Hart; Richard K. Belew; Arthur J. Olson (J. Comput. Chem., 1998)

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling. - Robin J. Rosenfeld; David S. Goodsell; Rabi A. Musah; Garrett M. Morris; David B. Goodin; Arthur J. Olson (J. Comput. Aided Mol. Des., 2003)

A semiempirical free energy force field with charge-based desolvation. - Ruth Huey; Garrett M. Morris; Arthur J. Olson; David S. Goodsell (J. Comput. Chem., 2007)

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. - Garrett M. Morris; Ruth Huey; William Lindstrom; Michel F. Sanner; Richard K. Belew; David S. Goodsell; Arthur J. Olson (J. Comput. Chem., 2009)

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. - M. Stuart Armstrong; Garrett M. Morris; Paul W. Finn; Raman Sharma; Loris Moretti; Richard I. Cooper; W. Graham Richards (J. Comput. Aided Mol. Des., 2010)

Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension. - M. Stuart Armstrong; Paul W. Finn; Garrett M. Morris; W. Graham Richards (J. Comput. Aided Mol. Des., 2011)

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening. - Simone Fulle; M. Stuart Armstrong; Paul W. Finn; Garrett M. Morris (J. Cheminformatics, 2012)

Freely Available Conformer Generation Methods: How Good Are They? - Jean-Paul Ebejer; Garrett M. Morris; Charlotte M. Deane (J. Chem. Inf. Model., 2012)

Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1. - Simone Fulle; Chrislaine Withers-Martinez; Michael J. Blackman; Garrett M. Morris; Paul W. Finn (J. Chem. Inf. Model., 2013)

Automated Docking with Protein Flexibility in the Design of Femtomolar "Click Chemistry" Inhibitors of Acetylcholinesterase. - Garrett M. Morris; Luke G. Green; Zoran Radic; Palmer Taylor; K. Barry Sharpless; Arthur J. Olson; Flavio Grynszpan (J. Chem. Inf. Model., 2013)

Bayesian optimization for conformer generation. - Lucian Chan; Geoffrey R. Hutchison; Garrett M. Morris (J. Cheminformatics, 2019)

Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening. - Jean-Paul Ebejer; Paul W. Finn; Wing Ki Wong; Charlotte M. Deane; Garrett M. Morris (J. Chem. Inf. Model., 2019)

Learning from the ligand: using ligand-based features to improve binding affinity prediction. - Fergus Boyles; Charlotte M. Deane; Garrett M. Morris (Bioinform., 2020)

Learning protein-ligand binding affinity with atomic environment vectors. - Rocco Meli; Andrew Anighoro; Michael J. Bodkin; Garrett M. Morris; Philip C. Biggin (J. Cheminformatics, 2021)

Understanding Ring Puckering in Small Molecules and Cyclic Peptides. - Lucian Chan; Geoffrey R. Hutchison; Garrett M. Morris (J. Chem. Inf. Model., 2021)

Scoring Functions for Protein-Ligand Binding Affinity Prediction Using Structure-based Deep Learning: A Review. - Rocco Meli; Garrett M. Morris; Philip C. Biggin (Frontiers Bioinform., 2022)

Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained on Docked Poses. - Fergus Boyles; Charlotte M. Deane; Garrett M. Morris (J. Chem. Inf. Model., 2022)

Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions. - Leo Klarner; Tim G. J. Rudner; Michael Reutlinger; Torsten Schindler; Garrett M. Morris; Charlotte M. Deane; Yee Whye Teh (ICML, 2023)

Exploring QSAR models for activity-cliff prediction. - Markus Dablander; Thierry Hanser; Renaud Lambiotte; Garrett M. Morris (J. Cheminformatics, 2023)

Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design. - Leo Klarner; Tim G. J. Rudner; Garrett M. Morris; Charlotte M. Deane; Yee Whye Teh (ICML, 2024)

It is theoretically possible to avoid misfolding into non-covalent lasso entanglements using small molecule drugs. - Yang Jiang 004; Charlotte M. Deane; Garrett M. Morris; Edward P. O'Brien (PLoS Comput. Biol., 2024)

Sort & Slice: a simple and superior alternative to hash-based folding for extended-connectivity fingerprints. - Markus Dablander; Thierry Hanser; Renaud Lambiotte; Garrett M. Morris (J. Cheminformatics, 2024)