In Journal of cheminformatics
As an important member of ion channels family, the voltage-gated sodium channel (VGSC/Nav) is associated with a variety of diseases, including epilepsy, migraine, ataxia, etc., and has always been a hot target for drug design and discovery. Many subtype-selective modulators targeting VGSCs have been reported, and some of them have been approved for clinical applications. However, the drug design resources related to VGSCs are insufficient, especially the lack of accurate and extensive compound data toward VGSCs. To fulfill this demand, we develop the Voltage-gated Sodium Channels Database (VGSC-DB). VGSC-DB is the first open-source database for VGSCs, which provides open access to 6055 data records, including 3396 compounds from 173 references toward nine subtypes of Navs (Nav1.1 ~ Nav1.9). A total of 28 items of information is included in each data record, including the chemical structure, biological activity (IC50/EC50), target, binding site, organism, chemical and physical properties, etc. VGSC-DB collects the data from small-molecule compounds, toxins and various derivatives. Users can search the information of compounds by text or structure, and the advanced search function is also supported to realize batch query. VGSC-DB is freely accessible at http://cadd.zju.edu.cn/vgsc/ , and all the data can be downloaded in XLSX/SDF file formats.
Wang Gaoang, Yu Jiahui, Du Hongyan, Shen Chao, Zhang Xujun, Liu Yifei, Zhang Yangyang, Cao Dongsheng, Pan Peichen, Hou Tingjun
2022-Nov-01
Computer-aided drug design, Drug discovery, Open-source database, VGSC-DB, Voltage-gated sodium channels
