ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database.
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database.
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ADMETlab：基于全面收集的ADMET数据库的系统ADMET评估平台
DOI：
10.1186/s13321-018-0283-x
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发表时间：
2018-06-26
影响因子：
8.6
通讯作者：
Cao DS
中科院分区：
文献类型：
--
作者：
Dong J;Wang NN;Yao ZJ;Zhang L;Cheng Y;Ouyang D;Lu AP;Cao DS
当前药物研发是一项高风险的投资，在药物发现的不同阶段往往会面临一些意想不到的甚至是灾难性的失败。研发失败的一个主要原因是有效性和安全性缺陷，这在很大程度上与吸收、分布、代谢和排泄（ADME）性质和各种毒性（T）有关。因此，迫切需要快速ADMET评估，以尽量减少药物发现过程中的失败。在这里，我们开发了一个名为ADMETlab的网络平台，用于基于由288，967个条目组成的全面收集的ADMET数据库对化学品进行系统的ADMET评估。平台的四大功能模块使用户可以方便地进行六类药物相似性分析（五条规则和一个预测模型）、31个ADMET终点预测（基本性质3个、吸收6个、分布3个、代谢10个、消除2个、毒性7个）、系统评价和数据库/相似性检索。我们相信，这个网络平台将有望通过实现早期药物相似性评估、快速ADMET虚拟筛选或过滤以及化学结构的优先级排序来促进药物发现过程。ADMETlab Web平台是基于Python中的Django框架设计的，可在以下网址免费访问： http://admet.scbdd.com/ .
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/ .