DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases. - Todd J. A. Ewing; Shingo Makino; A. Geoffrey Skillman; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 2001)

How to do an evaluation: pitfalls and traps. - Paul C. D. Hawkins; Gregory L. Warren; A. Geoffrey Skillman; Anthony Nicholls (J. Comput. Aided Mol. Des., 2008)

Analysis of SM8 and Zap TK calculations and their geometric sensitivity. - Benjamin A. Ellingson; A. Geoffrey Skillman; Anthony Nicholls (J. Comput. Aided Mol. Des., 2010)

The SAMPL2 blind prediction challenge: introduction and overview. - Matthew T. Geballe; A. Geoffrey Skillman; Anthony Nicholls; J. Peter Guthrie; Peter J. Taylor (J. Comput. Aided Mol. Des., 2010)

SAMPL2 challenge: prediction of solvation energies and tautomer ratios. - A. Geoffrey Skillman; Matthew T. Geballe; Anthony Nicholls (J. Comput. Aided Mol. Des., 2010)

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database. - Paul C. D. Hawkins; A. Geoffrey Skillman; Gregory L. Warren; Benjamin A. Ellingson; Matthew T. Stahl (J. Chem. Inf. Model., 2010)

SAMPL3: blinded prediction of host-guest binding affinities, hydration free energies, and trypsin inhibitors. - A. Geoffrey Skillman (J. Comput. Aided Mol. Des., 2012)

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK. - Benjamin A. Ellingson; Matthew T. Geballe; Stanislaw Wlodek; Christopher I. Bayly; A. Geoffrey Skillman; Anthony Nicholls (J. Comput. Aided Mol. Des., 2014)

SAMPL6 challenge results from a predictions based on a general Gaussian process model. - Caitlin C. Bannan; David L. Mobley; A. Geoffrey Skillman (J. Comput. Aided Mol. Des., 2018)

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories. - She Zhang; Jeffrey P. Thompson; Junchao Xia; Anthony T. Bogetti; Forrest York; A. Geoffrey Skillman; Lillian T. Chong; David N. LeBard (J. Chem. Inf. Model., 2022)

Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D. - Neha Vithani; She Zhang; Jeffrey P. Thompson; Lara A. Patel; Alex Demidov; Junchao Xia; Alexander Balaeff; Ahmet Mentes; Yelena A. Arnautova; Anna Kohlmann; J. David Lawson; Anthony Nicholls; et al. (J. Chem. Inf. Model., 2024)