A fast and efficient method for 2D and 3D molecular shape description. - Guy W. Bemis; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1992)

Finding potential DNA-binding compounds by using molecular shape. - Peter D. J. Grootenhuis; Diana C. Roe; Peter A. Kollman; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1994)

Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities. - Elaine C. Meng; Irwin D. Kuntz; Donald J. Abraham; Glen Eugene Kellogg (J. Comput. Aided Mol. Des., 1994)

New molecular shape descriptors: Application in database screening. - Andrew C. Good; Todd J. A. Ewing; Daniel A. Gschwend; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1995)

Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors. - Andrew C. Good; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1995)

Flexible ligand docking using a genetic algorithm. - Connie M. Oshiro; Irwin D. Kuntz; J. Scott Dixon (J. Comput. Aided Mol. Des., 1995)

BUILDER v.2: Improving the chemistry of a de novo design strategy. - Diana C. Roe; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1995)

Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal. - Daniel A. Gschwend; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1996)

Critical evaluation of search algorithms for automated molecular docking and database screening. - Todd J. A. Ewing; Irwin D. Kuntz (J. Comput. Chem., 1997)

ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity. - Shingo Makino; Irwin D. Kuntz (J. Comput. Chem., 1998)

DREAM++: Flexible docking program for virtual combinatorial libraries. - Shingo Makino; Todd J. A. Ewing; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 1999)

High throughput protein fold identification by using experimental constraints derived from intramolecular cross-links and mass spectrometry. - Malin M. Young; Ning Tang; Judith C. Hempel; Connie M. Oshiro; Eric W. Taylor; Irwin D. Kuntz; Bradford W. Gibson; Gavin Dollinger (Proc. Natl. Acad. Sci. USA, 2000)

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)

A genetic algorithm for structure-based de novo design. - Scott C.-H. Pegg; Jose J. Haresco; Irwin D. Kuntz (J. Comput. Aided Mol. Des., 2001)

Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9. - Lillian T. Chong; Pradipta Bandyopadhyay; Thomas S. Scanlan; Irwin D. Kuntz; Peter A. Kollman (J. Comput. Chem., 2003)

SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design. - James R. Arnold; Keith W. Burdick; Scott C.-H. Pegg; Samuel Toba; Michelle L. Lamb; Irwin D. Kuntz (J. Chem. Inf. Model., 2004)

Development and validation of a modular, extensible docking program: DOCK 5. - Demetri Moustakas; P. Therese Lang; Scott C.-H. Pegg; Eric Pettersen; Irwin D. Kuntz; Natasja Brooijmans; Robert C. Rizzo (J. Comput. Aided Mol. Des., 2006)

Darwinian Docking. - Irwin D. Kuntz (J. Comput. Aided Mol. Des., 2012)

DOCK 6: Impact of new features and current docking performance. - William J. Allen; Trent E. Balius; Sudipto Mukherjee 002; Scott R. Brozell; Demetri Moustakas; P. Therese Lang; David A. Case; Irwin D. Kuntz; Robert C. Rizzo (J. Comput. Chem., 2015)