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

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

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

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

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

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

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

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

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

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

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

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

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