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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Dong, Jie ; Wang, Ning-Ning ; Yao, Zhi-Jiang ; Zhang, Lin ; Cheng, Yan ; Ouyang, Defang ; Lu, Ai-Ping ; Cao, Dong-Sheng

Journal of cheminformatics, 2018-06, Vol.10 (1), p.29-11, Article 29 [Periódico revisado por pares]

Cham: Springer International Publishing

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Título:
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
Autor: Dong, Jie ; Wang, Ning-Ning ; Yao, Zhi-Jiang ; Zhang, Lin ; Cheng, Yan ; Ouyang, Defang ; Lu, Ai-Ping ; Cao, Dong-Sheng
Assuntos: Absorption ; ADMET ; ADMET database ; ADMETlab ; Cheminformatics ; Chemistry ; Chemistry and Materials Science ; Computational Biology/Bioinformatics ; Computer Applications in Chemistry ; Data bases ; Documentation and Information in Chemistry ; Drug discovery ; Drug-likeness ; Evaluation ; Excretion ; Failure ; Filtration ; Metabolism ; Organic chemistry ; R&D ; Research & development ; Software ; Theoretical and Computational Chemistry ; Toxicity
É parte de: Journal of cheminformatics, 2018-06, Vol.10 (1), p.29-11, Article 29
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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Descrição: 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 ADMETlab web platform is designed based on the Django framework in Python, and is freely accessible at http://admet.scbdd.com/ .
Editor: Cham: Springer International Publishing
Idioma: Inglês

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ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

Dong, Jie ; Wang, Ning-Ning ; Yao, Zhi-Jiang ; Zhang, Lin ; Cheng, Yan ; Ouyang, Defang ; Lu, Ai-Ping ; Cao, Dong-Sheng

Cham: Springer International Publishing

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