Daniel K. Gehlhaar

Publication Activity (10 Years)

Years Active: 1995-2024
Publications (10 Years): 2

Top Topics

Virtual Screening

High Throughput

Chemical Structures

Top Venues

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Daniel K. Gehlhaar, Daniel J. Mermelstein
FitScore: a fast machine learning-based score for 3D virtual screening enrichment. J. Comput. Aided Mol. Des. 38 (1) (2024)
Daniel K. Gehlhaar, Brock A. Luty, Philip P. Cheung, Andy H. Litman, Robert M. Owen, Peter W. Rose
The Pfizer Crystal Structure Database: An essential tool for structure-based design at Pfizer. J. Comput. Chem. 43 (15) (2022)
Dennis J. Pelletier, Daniel K. Gehlhaar, Anne Tilloy-Ellul, Theodore O. Johnson, Nigel Greene
Evaluation of a Published in Silico Model and Construction of a Novel Bayesian Model for Predicting Phospholipidosis Inducing Potential. J. Chem. Inf. Model. 47 (3) (2007)
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
Deciphering common failures in molecular docking of ligand-protein complexes. J. Comput. Aided Mol. Des. 14 (8) (2000)
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
Thermodynamics and Kinetics of Ligand-Protein Binding Studied with the Weighted Histogram Analysis Method and Simulated Annealing. Pacific Symposium on Biocomputing (1999)
Daniel K. Gehlhaar, Djamal Bouzida, Paul A. Rejto
Fully Automated and Rapic Flexible Docking of Inhibitors Covalently Bound to Serine Proteases. Evolutionary Programming (1998)
Daniel K. Gehlhaar, David B. Fogel
Tuning Evolutionary Programming for Conformationally Flexible Molecular Docking. Evolutionary Programming (1996)
Daniel K. Gehlhaar, Gennady Verkhivker, Paul A. Rejto, David B. Fogel, Lawrence J. Fogel, Stephan T. Freer
Docking Conformationally Flexible Small Molecules into a Protein Binding Site through Evolutionary Programming. Evolutionary Programming (1995)