AUTHOR=Wei Xuxu , Yang Jiarui , Li Simin , Li Boyuan , Chen Mengzhen , Lu Yukang , Wu Xiang , Cheng Zeyu , Zhang Xiaoyu , Chen Zhao , Wang Chunxia , Wang Edwin , Zheng Ruiqing , Xu Xue , Shang Hongcai 

TITLE=TAIGET: A small-molecule target identification and annotation web server

JOURNAL=Frontiers in Pharmacology

VOLUME=13

YEAR=2022

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2022.898519

DOI=10.3389/fphar.2022.898519

ISSN=1663-9812

ABSTRACT=<p><bold>Background:</bold> Accurate target identification of small molecules and downstream target annotation are important in pharmaceutical research and drug development.</p><p><bold>Methods:</bold> We present TAIGET, a friendly and easy to operate graphical web interface, which consists of a docking module based on AutoDock Vina and LeDock, a target screen module based on a Bayesian–Gaussian mixture model (BGMM), and a target annotation module derived from &gt;14,000 cancer-related literature works.</p><p><bold>Results:</bold> TAIGET produces binding poses by selecting ≤5 proteins at a time from the UniProt ID-PDB network and submitting ≤3 ligands at a time with the SMILES format. Once the identification process of binding poses is complete, TAIGET then screens potential targets based on the BGMM. In addition, three medical experts and 10 medical students curated associations among drugs, genes, gene regulation, cancer outcome phenotype, 2,170 cancer cell types, and 73 cancer types from the PubMed literature, with the aim to construct a target annotation module. A target-related PPI network can be visualized by an interactive interface.</p><p><bold>Conclusion:</bold> This online tool significantly lowers the entry barrier of virtual identification of targets for users who are not experts in the technical aspects of virtual drug discovery. The web server is available free of charge at <ext-link ext-link-type="uri" xlink:href="http://www.taiget.cn/" xmlns:xlink="http://www.w3.org/1999/xlink">http://www.taiget.cn/</ext-link>.</p>