In silico ADME/T modelling for rational drug design

doi:10.1017/S0033583515000190

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	In silico ADME/T modelling for rational drug design
	Wang, Yulan 2; Xing, Jing 2; Xu, Yuan 2; Zhou, Nannan 1,3; Peng, Jianlong 2; Xiong, Zhaoping 4; Liu, Xian 2; Luo, Xiaomin2 ; Luo, Cheng2 ; Chen, Kaixian2
刊名	QUARTERLY REVIEWS OF BIOPHYSICS
	2015-11
卷号	48 期号:4 页码:488-515
关键词	ADME/T Drug Design Pharmacokinetics Predictive Toxicology QSAR
ISSN号	0033-5835
DOI	10.1017/S0033583515000190
文献子类	Review
英文摘要	In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and toxicity (T) modelling as a tool for rational drug design has received considerable attention from pharmaceutical scientists, and various ADME/T-related prediction models have been reported. The high-throughput and low-cost nature of these models permits a more streamlined drug development process in which the identification of hits or their structural optimization can be guided based on a parallel investigation of bioavailability and safety, along with activity. However, the effectiveness of these tools is highly dependent on their capacity to cope with needs at different stages, e.g. their use in candidate selection has been limited due to their lack of the required predictability. For some events or endpoints involving more complex mechanisms, the current in silico approaches still need further improvement. In this review, we will briefly introduce the development of in silico models for some physicochemical parameters, ADME properties and toxicity evaluation, with an emphasis on the modelling approaches thereof, their application in drug discovery, and the potential merits or deficiencies of these models. Finally, the outlook for future ADME/T modelling based on big data analysis and systems sciences will be discussed.
资助项目	National Natural Science Foundation of China[21210003] ; National Natural Science Foundation of China[81230076] ; National Natural Science Foundation of China[81430084] ; Hi-TECH Research and Development Program of China[2012AA020308] ; Hi-Tech Research and Development Program of China[2014AA01A302] ; National Science and Technology Major Project 'Key New Drug Creation and Manufacturing Program'[2014ZX09507002-005-012]
WOS关键词	HUMAN SERUM-ALBUMIN ; ORGANIC CATION TRANSPORTER-2 ; VIVO TOXICOLOGICAL OUTCOMES ; BRAIN-BARRIER PERMEABILITY ; MOLECULAR-ORBITAL METHODS ; PLASMA-PROTEIN BINDING ; ACUTE ORAL TOXICITY ; OF-THE-ART ; P-GLYCOPROTEIN ; AQUEOUS SOLUBILITY
WOS研究方向	Biophysics
语种	英语
出版者	CAMBRIDGE UNIV PRESS
WOS记录号	WOS:000364764300014
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/276345]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Zheng, Mingyue
作者单位	1.E China Univ Sci & Technol, Shanghai Key Lab Chem Biol, Sch Pharm, Shanghai 200237, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 3.E China Univ Sci & Technol, State Key Lab Bioreactor Engn, Sch Pharm, Shanghai 200237, Peoples R China; 4.Shanghai Tech Univ, Sch Life Sci & Technol, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Wang, Yulan,Xing, Jing,Xu, Yuan,et al. In silico ADME/T modelling for rational drug design[J]. QUARTERLY REVIEWS OF BIOPHYSICS,2015,48(4):488-515.
APA	Wang, Yulan.,Xing, Jing.,Xu, Yuan.,Zhou, Nannan.,Peng, Jianlong.,...&Jiang, Hualiang.(2015).In silico ADME/T modelling for rational drug design.QUARTERLY REVIEWS OF BIOPHYSICS,48(4),488-515.
MLA	Wang, Yulan,et al."In silico ADME/T modelling for rational drug design".QUARTERLY REVIEWS OF BIOPHYSICS 48.4(2015):488-515.