2004 |
14 | EE | James R. Arnold,
Keith W. Burdick,
Scott C.-H. Pegg,
Samuel Toba,
Michelle L. Lamb,
Irwin D. Kuntz:
SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design.
Journal of Chemical Information and Modeling 44(6): 2190-2198 (2004) |
2003 |
13 | EE | Lillian T. Chong,
Pradipta Bandyopadhyay,
Thomas S. Scanlan,
Irwin D. Kuntz,
Peter A. Kollman:
Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9.
Journal of Computational Chemistry 24(12): 1371-1377 (2003) |
2001 |
12 | EE | Scott C.-H. Pegg,
Jose J. Haresco,
Irwin D. Kuntz:
A genetic algorithm for structure-based de novo design.
Journal of Computer-Aided Molecular Design 15(10): 911-933 (2001) |
11 | EE | Todd J. A. Ewing,
Shingo Makino,
A. Geoffrey Skillman,
Irwin D. Kuntz:
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases.
Journal of Computer-Aided Molecular Design 15(5): 411-428 (2001) |
1999 |
10 | EE | Shingo Makino,
Todd J. A. Ewing,
Irwin D. Kuntz:
DREAM++: Flexible docking program for virtual combinatorial libraries.
Journal of Computer-Aided Molecular Design 13(5): 513-532 (1999) |
1998 |
9 | EE | Shingo Makino,
Irwin D. Kuntz:
ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity.
Journal of Computational Chemistry 19(16): 1834-1852 (1998) |
1997 |
8 | EE | Todd J. A. Ewing,
Irwin D. Kuntz:
Critical evaluation of search algorithms for automated molecular docking and database screening.
Journal of Computational Chemistry 18(9): 1175-1189 (1997) |
1996 |
7 | | Daniel A. Gschwend,
Irwin D. Kuntz:
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal.
Journal of Computer-Aided Molecular Design 10(2): 123-132 (1996) |
1995 |
6 | | Andrew C. Good,
Todd J. A. Ewing,
Daniel A. Gschwend,
Irwin D. Kuntz:
New molecular shape descriptors: Application in database screening.
Journal of Computer-Aided Molecular Design 9(1): 1-12 (1995) |
5 | | Diana C. Roe,
Irwin D. Kuntz:
BUILDER v.2: Improving the chemistry of a de novo design strategy.
Journal of Computer-Aided Molecular Design 9(3): 269-282 (1995) |
4 | | Andrew C. Good,
Irwin D. Kuntz:
Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors.
Journal of Computer-Aided Molecular Design 9(4): 373-379 (1995) |
1994 |
3 | | Elaine C. Meng,
Irwin D. Kuntz,
Donald J. Abraham,
Glen Eugene Kellogg:
Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities.
Journal of Computer-Aided Molecular Design 8(3): 299-306 (1994) |
2 | | Peter D. J. Grootenhuis,
Diana C. Roe,
Peter A. Kollman,
Irwin D. Kuntz:
Finding potential DNA-binding compounds by using molecular shape.
Journal of Computer-Aided Molecular Design 8(6): 731-750 (1994) |
1992 |
1 | | Guy W. Bemis,
Irwin D. Kuntz:
A fast and efficient method for 2D and 3D molecular shape description.
Journal of Computer-Aided Molecular Design 6(6): 607-628 (1992) |