SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.
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DOI：
10.1038/srep42717
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发表时间：
2017-03-03
影响因子：
4.6
通讯作者：
Zoete V
中科院分区：
文献类型：
--
作者：
Daina A;Michielin O;Zoete V
要成为有效的药物，强效分子必须以足够的浓度到达体内的靶点，并以生物活性形式在那里停留足够长的时间，以达到预期的生物事件发生。药物开发涉及在发现过程中越来越早地评估吸收、分布、代谢和排泄（ADME），在这个阶段，所考虑的化合物数量众多，但获得物理样品的途径有限。在这种情况下，计算机模型是实验的有效替代方案。在这里，我们提出了新的SwissADME网络工具，可以免费访问物理化学性质，药代动力学，药物相似性和药物化学友好性的快速而强大的预测模型池，其中包括内部精通的方法，如煮蛋，iLOGP和生物利用度雷达。通过免登录网站http://www.swissadme.ch，用户友好的界面确保了简单高效的输入和解释。化学信息学或计算化学方面的专家，以及非专业人士，可以快速预测分子集合的关键参数，以支持他们的药物发现工作。
To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development involves assessment of absorption, distribution, metabolism and excretion (ADME) increasingly earlier in the discovery process, at a stage when considered compounds are numerous but access to the physical samples is limited. In that context, computer models constitute valid alternatives to experiments. Here, we present the new SwissADME web tool that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar. Easy efficient input and interpretation are ensured thanks to a user-friendly interface through the login-free website http://www.swissadme.ch. Specialists, but also nonexpert in cheminformatics or computational chemistry can predict rapidly key parameters for a collection of molecules to support their drug discovery endeavours.