Shoko Ryman
Biology, Chinhoyi University of Technology, Chinhoyi, Zimbabwe.
F1000Res. 2022 Oct 31;11. doi: 10.12688/f1000research.127126.1. eCollection 2022.
Natural compounds are increasingly becoming an important source of drug leads for computer-aided drug design approaches. has been observed to have medicinal properties and can, therefore, be a potential source of novel drug leads. However, before compounds can be synthesized in the lab for tests, modern approaches require that the candidate compounds be screened for drug-likeness characteristics and toxicity, among others. In this work, the computational tools, SwissADME and DataWarrior were used to screen compounds for their potential consideration as drug leads. A total of 130 compounds, downloaded from the LOTUS natural products database, were computationally analysed. The data set presented in this work will be useful to researchers searching for novel drug leads based on natural compounds.
天然化合物日益成为计算机辅助药物设计方法中药物先导物的重要来源。已观察到[具体化合物名称未给出]具有药用特性，因此可能是新型药物先导物的潜在来源。然而，在实验室合成化合物进行测试之前，现代方法要求对候选化合物进行类药特性和毒性等方面的筛选。在这项工作中，使用了计算工具SwissADME和DataWarrior对化合物进行筛选，以考虑其作为药物先导物的潜力。从LOTUS天然产物数据库下载的总共130种化合物进行了计算分析。这项工作中呈现的数据集将对基于天然化合物寻找新型药物先导物的研究人员有用。
