Simultanous Feature Extraction and Selection Using a Genetic Algorithm. - Michael L. Raymer; William F. Punch III; Erik D. Goodman; Paul C. Sanschagrin; Leslie A. Kuhn (ICGA, 1997)

Database Screening for HIV Protease Ligands: The Influence of Binding-Site Conformation and Representation on Ligand Selectivity. - Volker Schnecke; Leslie A. Kuhn (ISMB, 1999)

Dimensionality reduction using genetic algorithms. - Michael L. Raymer; William F. Punch III; Erik D. Goodman; Leslie A. Kuhn; Anil K. Jain 001 (IEEE Trans. Evol. Comput., 2000)

Knowledge Discovery in Biological Databasets Using a Hybrid Bayes Classifier/Evolutionary Algorithm. - Michael L. Raymer; Leslie A. Kuhn; William F. Punch III (BIBE, 2001)

One site fits both: A model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzyme. - Elizabeth E. Howell; Ushma Shukla; Stephanie N. Hicks; R. Derike Smiley; Leslie A. Kuhn; Maria I. Zavodszky (J. Comput. Aided Mol. Des., 2001)

Distilling the essential features of a protein surface for improving protein-ligand docking, scoring, and virtual screening. - Maria I. Zavodszky; Paul C. Sanschagrin; Rajesh S. Korde; Leslie A. Kuhn (J. Comput. Aided Mol. Des., 2002)

Knowledge discovery in medical and biological datasets using a hybrid Bayes classifier/evolutionary algorithm. - Michael L. Raymer; Travis E. Doom; Leslie A. Kuhn; William F. Punch III (IEEE Trans. Syst. Man Cybern. Part B, 2003)

Sampling protein conformations and pathways. - Ming Lei; Maria I. Zavodszky; Leslie A. Kuhn; M. F. Thorpe (J. Comput. Chem., 2004)

Discovering New Classes of Brugia malayi Asparaginyl-tRNA Synthetase Inhibitors and Relating Specificity to Conformational Change. - Sai Chetan K. Sukuru; Thibaut Crepin; Youli Milev; Liesl C. Marsh; Jonathan B. Hill; Regan J. Anderson; Jonathan C. Morris; Anjali Rohatgi; Gavin O'Mahony; Morten Grøtli; Franck Danel; Malcolm G. P. Page; et al. (J. Comput. Aided Mol. Des., 2006)

ArtSurf: a method for deformable partial matching of protein small-molecule binding sites. - Jeffrey R. Van Voorst; Yiying Tong; Leslie A. Kuhn (BCB, 2012)

CholMine: Determinants and Prediction of Cholesterol and Cholate Binding Across Nonhomologous Protein Structures. - Nan Liu; Jeffrey R. Van Voorst; John B. Johnston; Leslie A. Kuhn (J. Chem. Inf. Model., 2015)

Enabling the hypothesis-driven prioritization of ligand candidates in big databases: Screenlamp and its application to GPCR inhibitor discovery for invasive species control. - Sebastian Raschka; Anne M. Scott; Nan Liu; Santosh Gunturu; Mar Huertas; Weiming Li; Leslie A. Kuhn (J. Comput. Aided Mol. Des., 2018)

Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes. - Sebastian Raschka; Alex J. Wolf; Joseph Bemister-Buffington; Leslie A. Kuhn (J. Comput. Aided Mol. Des., 2018)

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. - Veerabahu Shanmugasundaram; Jürgen Bajorath; Ralph E. Christoffersen; James D. Petke; W. Jeffrey Howe; Mark A. Johnson; Dimitris K. Agrafiotis; Pil Lee; Leslie A. Kuhn; Jay T. Goodwin; M. Katharine Holloway; Thompson N. Doman; et al. (J. Comput. Aided Mol. Des., 2022)