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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
Dong, Jie1,2,3; Wang, Ning-Ning1; Yao, Zhi-Jiang1; Zhang, Lin3; Cheng, Yan1; Ouyang, Defang5; Lu, Ai-Ping4; Cao, Dong-Sheng1,4
2018-06-26
Source PublicationJOURNAL OF CHEMINFORMATICS
ISSN1758-2946
Volume10
Abstract

Current pharmaceutical research and development (R&D) is a high-risk investment which is usually faced with some unexpected even disastrous failures in different stages of drug discovery. One main reason for R&D failures is the efficacy and safety deficiencies which are related largely to absorption, distribution, metabolism and excretion (ADME) properties and various toxicities (T). Therefore, rapid ADMET evaluation is urgently needed to minimize failures in the drug discovery process. Here, we developed a web-based platform called ADMETlab for systematic ADMET evaluation of chemicals based on a comprehensively collected ADMET database consisting of 288,967 entries. Four function modules in the platform enable users to conveniently perform six types of drug-likeness analysis (five rules and one prediction model), 31 ADMET endpoints prediction (basic property: 3, absorption: 6, distribution: 3, metabolism: 10, elimination: 2, toxicity: 7), systematic evaluation and database/similarity searching. We believe that this web platform will hopefully facilitate the drug discovery process by enabling early drug-likeness evaluation, rapid ADMET virtual screening or filtering and prioritization of chemical structures. The ADMETIab web platform is designed based on the Django framework in Python, and is freely accessible at http://admet.scbdd.com/.

KeywordAdmetlab Admet Drug-likeness Admet Database Drug Discovery Cheminformatics
DOI10.1186/s13321-018-0283-x
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000436514300001
PublisherBMC
The Source to ArticleWOS
Fulltext Access
Citation statistics
Cited Times [WOS]:30   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorCao, Dong-Sheng
Affiliation1.Xiangya School of Pharmaceutical Sciences, Central South University, No. 172, Tongzipo Road, Yuelu District, Changsha, People’s Republic of China.
2.Hunan Key Laboratory of Grain‑oil Deep Process and Quality Control, College of Food Science and Engineering, National Engineering Laboratory for Deep Processing of Rice and Byproducts, Central South University of Forestry and Technology, Changsha, People’s Republic of China.
3.Hunan Key Laboratory of Grain‑oil Deep Process and Quality Control, College of Food Science and Engineering, National Engineering Laboratory for Deep Processing of Rice and Byproducts, Central South University of Forestry and Technology, Changsha, People’s Republic of China.
4.Institute for Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong SAR, People’s Republic of China.
5.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau, People’s Republic of China.
Recommended Citation
GB/T 7714
Dong, Jie,Wang, Ning-Ning,Yao, Zhi-Jiang,et al. ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database[J]. JOURNAL OF CHEMINFORMATICS,2018,10.
APA Dong, Jie.,Wang, Ning-Ning.,Yao, Zhi-Jiang.,Zhang, Lin.,Cheng, Yan.,...&Cao, Dong-Sheng.(2018).ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database.JOURNAL OF CHEMINFORMATICS,10.
MLA Dong, Jie,et al."ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database".JOURNAL OF CHEMINFORMATICS 10(2018).
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