Docking Conformationally Flexible Small Molecules into a Protein Binding Site through Evolutionary Programming. - Daniel K. Gehlhaar; Gennady Verkhivker; Paul A. Rejto; David B. Fogel; Lawrence J. Fogel; Stephan T. Freer (Evolutionary Programming, 1995)

Tuning Evolutionary Programming for Conformationally Flexible Molecular Docking. - Daniel K. Gehlhaar; David B. Fogel (Evolutionary Programming, 1996)

Fully Automated and Rapic Flexible Docking of Inhibitors Covalently Bound to Serine Proteases. - Daniel K. Gehlhaar; Djamal Bouzida; Paul A. Rejto (Evolutionary Programming, 1998)

Thermodynamics and Kinetics of Ligand-Protein Binding Studied with the Weighted Histogram Analysis Method and Simulated Annealing. - Djamal Bouzida; Sandra Arthurs; Anthony B. Colson; Stephan T. Freer; Daniel K. Gehlhaar; Veda Larson; Brock A. Luty; Paul A. Rejto; Peter W. Rose; Gennady Verkhivker (Pacific Symposium on Biocomputing, 1999)

Deciphering common failures in molecular docking of ligand-protein complexes. - Gennady Verkhivker; Djamal Bouzida; Daniel K. Gehlhaar; Paul A. Rejto; Sandra Arthurs; Anthony B. Colson; Stephan T. Freer; Veda Larson; Brock A. Luty; Tami Marrone; Peter W. Rose (J. Comput. Aided Mol. Des., 2000)

Evaluation of a Published in Silico Model and Construction of a Novel Bayesian Model for Predicting Phospholipidosis Inducing Potential. - Dennis J. Pelletier; Daniel K. Gehlhaar; Anne Tilloy-Ellul; Theodore O. Johnson; Nigel Greene (J. Chem. Inf. Model., 2007)

The Pfizer Crystal Structure Database: An essential tool for structure-based design at Pfizer. - Daniel K. Gehlhaar; Brock A. Luty; Philip P. Cheung; Andy H. Litman; Robert M. Owen; Peter W. Rose (J. Comput. Chem., 2022)

FitScore: a fast machine learning-based score for 3D virtual screening enrichment. - Daniel K. Gehlhaar; Daniel J. Mermelstein (J. Comput. Aided Mol. Des., 2024)

Solvation and formal charge corrections to the Piecewise-Linear Potential. - Daniel K. Gehlhaar; Daniel J. Mermelstein (J. Comput. Aided Mol. Des., 2025)