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Automated site-directed drug design: approaches to the formation of 3D molecular graphs.

作者信息

Lewis R A

机构信息

Department of Pharmacology, University of Cambridge, U.K.

出版信息

J Comput Aided Mol Des. 1990 Jun;4(2):205-10. doi: 10.1007/BF00125319.

DOI:10.1007/BF00125319
PMID:2213065
Abstract
摘要

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本文引用的文献

1
Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.利用形状互补性作为初步筛选方法，来设计针对已知三维结构受体结合位点的配体。
J Med Chem. 1988 Apr;31(4):722-9. doi: 10.1021/jm00399a006.
2
New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure.用于确定已知结构分子上能量有利结合位点的新型氢键势。
J Med Chem. 1989 May;32(5):1083-94. doi: 10.1021/jm00125a025.
3
ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures.
一种从受体数据中寻找重要配体片段的蒙特卡罗方法。
J Comput Aided Mol Des. 1997 May;11(3):243-55. doi: 10.1023/a:1007952511172.
4
Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design.
J Comput Aided Mol Des. 1997 Mar;11(2):175-92. doi: 10.1023/a:1008042711516.
5
GenStar: a method for de novo drug design.GenStar：一种全新药物设计方法。
J Comput Aided Mol Des. 1993 Feb;7(1):23-43. doi: 10.1007/BF00141573.
6
SPROUT: a program for structure generation.
J Comput Aided Mol Des. 1993 Apr;7(2):127-53. doi: 10.1007/BF00126441.
7
Automated molecular design: a new fragment-joining algorithm.
J Comput Aided Mol Des. 1994 Jun;8(3):283-98. doi: 10.1007/BF00126746.
8
Current methods for site-directed structure generation.
J Comput Aided Mol Des. 1994 Aug;8(4):467-75. doi: 10.1007/BF00125381.
9
BUILDER v.2: improving the chemistry of a de novo design strategy.BUILDER v.2：改进从头设计策略的化学方法
J Comput Aided Mol Des. 1995 Jun;9(3):269-82. doi: 10.1007/BF00124457.
10
In search of new lead compounds for trypanosomiasis drug design: a protein structure-based linked-fragment approach.寻找用于锥虫病药物设计的新先导化合物：一种基于蛋白质结构的连接片段方法。
J Comput Aided Mol Des. 1992 Apr;6(2):131-47. doi: 10.1007/BF00129424.
阿拉丁：一种用于计算机辅助分子设计以及从三维分子结构的几何、空间和子结构搜索中识别药效团的集成工具。
J Comput Aided Mol Des. 1989 Sep;3(3):225-51. doi: 10.1007/BF01533070.
4
Automated site-directed drug design: the formation of molecular templates in primary structure generation.
Proc R Soc Lond B Biol Sci. 1989 Mar 22;236(1283):141-62. doi: 10.1098/rspb.1989.0018.
5
Automated site-directed drug design: the concept of spacer skeletons for primary structure generation.自动化定点药物设计：用于一级结构生成的间隔骨架概念。
Proc R Soc Lond B Biol Sci. 1989 Mar 22;236(1283):125-40. doi: 10.1098/rspb.1989.0017.
6
Automated site-directed drug design: the prediction and observation of ligand point positions at hydrogen-bonding regions on protein surfaces.自动化定点药物设计：蛋白质表面氢键区域配体点位置的预测与观察。
Proc R Soc Lond B Biol Sci. 1989 Mar 22;236(1283):115-24. doi: 10.1098/rspb.1989.0016.