PRO-LIGAND - AN APPROACH TO DE-NOVO MOLECULAR DESIGN .1. APPLICATION TO THE DESIGN OF ORGANIC-MOLECULES
PRO-LIGAND - AN APPROACH TO DE-NOVO MOLECULAR DESIGN .1. APPLICATION TO THE DESIGN OF ORGANIC-MOLECULES
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DOI：
10.1007/bf00117275
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发表时间：
1995-02-01
影响因子：
3.5
通讯作者：
WESTHEAD, DR
中科院分区：
文献类型：
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作者：
CLARK, DE;FRENKEL, D;WESTHEAD, DR
已经开发了一种从头分子设计的方法，PRO_LIGAND，其在大型集成分子设计和模拟系统的环境中，为产生与指定靶标相似或互补的新分子提供了统一的框架。该方法是基于一种方法，已被证明是有效的，在其他研究中-放置分子片段的目标相互作用位点-但结合了许多新的功能，如使用一个快速的图形理论算法的片段放置，一个通用的驱动程序的结构生成提供了大量的各种片段组装策略的用户和预筛选库片段。在详细描述了软件包的相关模块后，PRO_LIGAND在帮助合理药物设计方面的功效通过其设计甲氨蝶呤和二氢叶酸还原酶和HIV-1蛋白酶的潜在抑制剂的模拟物的能力来证明。
An approach to de novo molecular design, PRO_LIGAND, has been developed that, in the environment of a large, integrated molecular design and simulation system, provides a unified framework for the generation of novel molecules which are either similar or complementary to a specified target. The approach is based on a methodology that has proved to be effective in other studies - placing molecular fragments upon target interaction sites - but incorporates many novel features such as the use of a rapid graph-theoretical algorithm for fragment placing, a generalised driver for structure generation which offers a large variety of fragment assembly strategies to the user and the pre-screening of library fragments. After a detailed description of the relevant modules of the package, PRO_LIGAND's efficacy in aiding rational drug design is demonstrated by its ability to design mimics of methotrexate and potential inhibitors for dihydrofolate reductase and HIV-1 protease.