Since the outbreak of SARS-CoV-2, numerous compounds against COVID-19 have been derived by computer-aided drug design (CADD) studies. They are valuable resources for the development of COVID-19 therapeutics. In this work, we reviewed these studies and analyzed 779 compounds against 16 target proteins from 181 CADD publications. We performed unified docking simulations and neck-to-neck comparison with the solved co-crystal structures. We computed their chemical features and classified these compounds, aiming to provide insights for subsequent drug design. Through detailed analyses, we recommended a batch of compounds that are worth further study. Moreover, we organized all the abundant data and constructed a freely available database, DrugDevCovid19, to facilitate the development of COVID-19 therapeutics.
【저자키워드】 COVID-19, SARS-CoV-2, bioinformatics, computer-aided drug design, database, 【초록키워드】 drug design, docking, COVID-19 therapeutics, outbreak, structures, Neck, Compound, these compounds, target protein, valuable resource, feature, analyzed, performed, subsequent, facilitate, analyses, organized, 【제목키워드】 drug, Compound, Atla,