LigBuilder 2: A Practical de Novo Drug Design Approach
文献类型：期刊论文
| 作者 | Yuan, Yaxia1,2; Pei, Jianfeng1; Lai, Luhua1,2 |
| 刊名 | JOURNAL OF CHEMICAL INFORMATION AND MODELING
 |
| 出版日期 | 2011-05-01 |
| 卷号 | 51期号:5页码:1083-1091 |
| ISSN号 | 1549-9596 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000290747300011 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73931]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Pei, Jianfeng |
| 作者单位 | 1.Peking Univ, Acad Adv Interdisciplinary Studies, Ctr Theoret Biol, Beijing 100871, Peoples R China 2.Peking Univ, State Key Lab Struct Chem Unstable & Stable Speci, Coll Chem & Mol Engn, BNLMS, Beijing 100871, Peoples R China |
| 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,2011,51(5):1083-1091. |
| APA | Yuan, Yaxia,Pei, Jianfeng,&Lai, Luhua.(2011).LigBuilder 2: A Practical de Novo Drug Design Approach.JOURNAL OF CHEMICAL INFORMATION AND MODELING,51(5),1083-1091. |
| MLA | Yuan, Yaxia,et al."LigBuilder 2: A Practical de Novo Drug Design Approach".JOURNAL OF CHEMICAL INFORMATION AND MODELING 51.5(2011):1083-1091. |
入库方式： OAI收割
来源：化学研究所
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