Computational approaches to structure-based ligand design

被引：75

作者：

Joseph-McCarthy, D ^{[1
]}

机构：

[1] Wyeth Ayerst Res, Dept Biol Chem, Cambridge, MA 02140 USA

来源：

PHARMACOLOGY & THERAPEUTICS | 1999年 / 84卷 / 02期

关键词：

computer-aided drug design; de novo design; database searching; docking; virtual combinatorial library screening; binding affinity prediction;

D O I：

10.1016/S0163-7258(99)00031-5

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

The first computational structure-based drug design methods came into existence in the early 1980s and are, to an extent, still in their infancy. There have been a few successes to date. With dramatic increases in computer speed, improved accuracy in ligand scoring functions, and the advent of combinatorial chemistry, there promises to be many more. In addition, the virtual explosion in the amount of available sequence and structural information has increased the need to develop these computational techniques to exploit this vast body of information. In this review, recent advances in computational methods for database searching and docking, de novo drug design, and estimation of ligand binding affinities are discussed. (C) 1999 Elsevier Science Inc. All rights reserved.

引用

页码：179 / 191

页数：13

共 50 条

[11] Computational methods for calculation of protein-ligand binding affinities in structure-based drug design
Dutkiewicz, Zbigniew
[J]. PHYSICAL SCIENCES REVIEWS, 2022, 7 (09) : 933 - 968
[12] Topochemical catalysis achieved by structure-based ligand design
Katz, BA
Cass, RT
Liu, BS
Arze, R
Collins, N
[J]. JOURNAL OF BIOLOGICAL CHEMISTRY, 1995, 270 (52) : 31210 - 31218
[13] Challenges and progress in structure-based ligand design.
Johnson, AP
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 214 : 50 - CINF
[14] Structure-based ligand design for RNA targets.
Hermann, T
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U469 - U469
[15] Geometric Deep Learning for Structure-Based Ligand Design
Powers, Alexander S.
Yu, Helen H.
Suriana, Patricia
Koodli, Rohan V.
Lu, Tianyu
Paggi, Joseph M.
Dror, Ron O.
[J]. ACS CENTRAL SCIENCE, 2023, 9 (12) : 2257 - 2267
[16] Ligand docking for structure-based drug design.
Jiang, X
Venkatachalam, CM
Oldfield, T
Waldman, M
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U697 - U697
[17] Antibody humanization by structure-based computational protein design
Choi, Yoonjoo
Hua, Casey
Sentman, Charles L.
Ackerman, Margaret E.
Bailey-Kellogg, Chris
[J]. MABS, 2015, 7 (06) : 1045 - 1057
[18] Computational experiments for teaching structure-based drug design
Purvis, GD
Richards, NGJ
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U711 - U711
[19] Computational solvent mapping in structure-based drug design
Hall, David R.
Enyedy, Istvan J.
[J]. FUTURE MEDICINAL CHEMISTRY, 2015, 7 (03) : 337 - 353
[20] Computational study of structure based ligand design
Kothekar, V
Sahi, S
[J]. NATIONAL ACADEMY SCIENCE LETTERS-INDIA, 2002, 25 (3-4): : 88 - 98

← 1 2 3 4 5 →