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However, with the clinical validation and approval of many covalent inhibitors during the past decade, design and discovery of novel covalent inhibitors have attracted increasing attention. A large amount of scattered experimental data for covalent inhibitors have been reported, but a resource by integrating the experimental information for covalent inhibitor discovery is still lacking. In this study, we presented Covalent Inhibitor Database (CovalentInDB), the largest online database that provides the structural information and experimental data for covalent inhibitors. CovalentInDB contains 4511 covalent inhibitors (including 68 approved drugs) with 57 different reactive warheads for 280 protein targets. The crystal structures of some of the proteins bound with a covalent inhibitor are provided to visualize the protein\u2013ligand interactions around the binding site. Each covalent inhibitor is annotated with the structure, warhead, experimental bioactivity, physicochemical properties, etc. Moreover, CovalentInDB provides the covalent reaction mechanism and the corresponding experimental verification methods for each inhibitor towards its target. High-quality datasets are downloadable for users to evaluate and develop computational methods for covalent drug design. CovalentInDB is freely accessible at http:\/\/cadd.zju.edu.cn\/cidb\/.<\/jats:p>","DOI":"10.1093\/nar\/gkaa876","type":"journal-article","created":{"date-parts":[[2020,9,25]],"date-time":"2020-09-25T19:12:53Z","timestamp":1601061173000},"page":"D1122-D1129","source":"Crossref","is-referenced-by-count":71,"title":["CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors"],"prefix":"10.1093","volume":"49","author":[{"given":"Hongyan","family":"Du","sequence":"first","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"},{"name":"State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Junbo","family":"Gao","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Gaoqi","family":"Weng","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Junjie","family":"Ding","sequence":"additional","affiliation":[{"name":"Beijing Institute of Pharmaceutical Chemistry, Beijing 102205, China"}]},{"given":"Xin","family":"Chai","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Jinping","family":"Pang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Yu","family":"Kang","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Dan","family":"Li","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]},{"given":"Dongsheng","family":"Cao","sequence":"additional","affiliation":[{"name":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha 410004, Hunan, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7227-2580","authenticated-orcid":false,"given":"Tingjun","family":"Hou","sequence":"additional","affiliation":[{"name":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"},{"name":"State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, China"}]}],"member":"286","published-online":{"date-parts":[[2020,10,17]]},"reference":[{"key":"2021010313132293600_B1","doi-asserted-by":"crossref","first-page":"5673","DOI":"10.1021\/acs.jmedchem.8b01153","article-title":"Emerging and Re-Emerging warheads for targeted covalent Inhibitors: Applications in medicinal chemistry and chemical biology","volume":"62","author":"Gehringer","year":"2019","journal-title":"J. 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