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	RASSE: A new method for structure-based drug design
	Luo, ZW ; Wang, RX ; Lai, LH
	1996
关键词	drug design structure-based atom-growing RASSE combinatorial chemistry NOVO MOLECULAR DESIGN ATOM ASSIGNMENT PROBLEM FAVORABLE BINDING-SITES PRO-LIGAND 3-DIMENSIONAL STRUCTURE FRAGMENT PLACEMENT STRUCTURE GENERATION RECEPTOR STRUCTURE ORGANIC-MOLECULES ENZYME-INHIBITORS
英文摘要	A novel method, RASSE, has been developed to suggest reasonable structures which can fit well to the binding sites of receptors. Molecules are generated by an iterative growing procedure in which atoms are added to existing fragments. Potential ligands are then picked out by special scoring rules. This atom-growing based method is characterized by combinatorial searching of atom types and conformations. To some extent, it is the computer simulation of combinatorial chemistry. This method has been applied to the design of inhibitors for E. coli dihydrofolate reductase and human phospholipase A(2). The results demonstrate that this program is capable of generating reasonable structures, thus proving its power in drug design.; Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications; SCI(E); 15
语种	英语
DOI标识	10.1021/ci950277w
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/258233]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Luo, ZW,Wang, RX,Lai, LH. RASSE: A new method for structure-based drug design. 1996-01-01.

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