LigBuilder 2: A Practical de Novo Drug Design Approach

doi:10.1021/ci100350u

CORC > 北京大学 > 化学与分子工程学院

	LigBuilder 2: A Practical de Novo Drug Design Approach
	Yuan, Yaxia ; Pei, Jianfeng ; Lai, Luhua
刊名	journal of chemical information and modeling
	2011
关键词	MOLECULAR ARCHITECTURES BINDING-SITES LIGAND DESIGN INHIBITORS PROGRAM COMBINATORIAL GENERATION DISCOVERY RECEPTOR DATABASE
DOI	10.1021/ci100350u
英文摘要	We have developed a new version (2.0) of the de novo drug design program LigBuilder. With LigBuilder 2.0, the synthesis accessibility of designed compounds can be analyzed, and a cavity detection procedure is implemented to detect the positions and shapes of the binding sites on the surface of a given protein structure and to quantitatively estimate drugability. Ligands are designed to best fit the detected cavities using a set of rules for evaluation. Drug-like and privileged fragments are used to construct the ligands with the aid of internal and external absorption, distribution, metabolism, excretion, and toxicity (ADME/T) and drug-like filters.; Chemistry, Medicinal; Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications; SCI(E); EI; PubMed; 32; ARTICLE; 5; 1083-1091; 51
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/149991]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Yuan, Yaxia,Pei, Jianfeng,Lai, Luhua. LigBuilder 2: A Practical de Novo Drug Design Approach[J]. journal of chemical information and modeling,2011.
APA	Yuan, Yaxia,Pei, Jianfeng,&Lai, Luhua.(2011).LigBuilder 2: A Practical de Novo Drug Design Approach.journal of chemical information and modeling.
MLA	Yuan, Yaxia,et al."LigBuilder 2: A Practical de Novo Drug Design Approach".journal of chemical information and modeling (2011).