Stepanov Dmitri, Canipa Steven, Wolber Gerhard
Department of Biology, Chemistry & Pharmacy, Institute of Pharmacy, Pharmaceutical and Medicinal Chemistry, Freie Universität Berlin, Berlin, 14195, Germany.
Lhasa Limited, Leeds, West Yorkshire, LS11 5PS, United Kingdom.
Sci Data. 2020 Dec 1;7(1):426. doi: 10.1038/s41597-020-00764-z.
Skin permeation is an essential biological property of small organic compounds our body is exposed to, such as drugs in topic formulations, cosmetics, and environmental toxins. Despite the limited availability of experimental data, there is a lack of systematic analysis and structure. We present a novel resource on skin permeation data that collects all measurements available in the literature and systematically structures experimental conditions. Besides the skin permeation value k, it includes experimental protocols such as skin source site, skin layer used, preparation technique, storage conditions, as well as test conditions such as temperature, pH as well as the type of donor and acceptor solution. It is important to include these parameters in the assessment of the skin permeation data. In addition, we provide an analysis of physicochemical properties and chemical space coverage, laying the basis for applicability domain determination of insights drawn from the collected data points. The database is freely accessible under https://huskindb.drug-design.de or https://doi.org/10.7303/syn21998881 .
皮肤渗透是人体接触的有机小分子化合物的一项基本生物学特性，这些化合物包括局部用制剂中的药物、化妆品和环境毒素。尽管实验数据有限，但仍缺乏系统的分析和构建。我们提供了一份关于皮肤渗透数据的新资源，该资源收集了文献中所有可用的测量数据，并系统地构建了实验条件。除了皮肤渗透值k外，它还包括实验方案，如皮肤来源部位、使用的皮肤层、制备技术、储存条件，以及测试条件，如温度、pH值以及供体和受体溶液的类型。在评估皮肤渗透数据时纳入这些参数很重要。此外，我们还提供了物理化学性质和化学空间覆盖范围的分析，为从收集的数据点得出的见解的适用范围确定奠定了基础。该数据库可通过https://huskindb.drug-design.de或https://doi.org/10.7303/syn21998881免费访问。
