In response to the outbreak of COVID-19 caused by a novel coronavirus SARS-CoV-2, global scientific research institutions and pharmaceutical companies are stepping up related vaccine development and antiviral drug trials. Scientists from multiple countries are working hard to identify drug candidates that can be used for clinical therapy to patients with COVID-19 by screening compound libraries. TargetMol as a drug screening expert quickly generated this compound library to support the research and development of anti-COVID-19 drugs.

This compound library includes Part1 and Part2. Part1 contains compounds that have been demonstrated to have anti-coronavirus activity or are broad-spectrum antiviral agents including Remdesivir, Lopinavir/Ritonavir, Chloroquine diphosphate (combination use with Remdesivir), Polydatin (bind with Mpro), etc. Part2 collects compounds from virtual screening hits based on molecular docking. These compounds with high-affinity to 7 SARS-CoV-2 protein targets (RBD of Spike protein, viral papain like protease (PLpro), main protease (3CLpro, also named 3-chymotrypsin-like protease), RNA-dependent RNA polymerase (RdRp), nsp16 (2′-O-methyltransferase, helicase), nsp15, and X-domain.) and 1 human ACE2 have the potential to provide more drug candidates for molecular and cellular antiviral activity assays.

As a world-renowned supplier of small molecular compounds, TargetMol immediately after the outbreak of COVID-19 performed a Swiss-Model Homology Modelling process to generate reliable protein models or 3D protein structures of these related drug targets. Then structure-based virtual screening was performed against TargetMol libraries (7729 compounds) and Bioactive compound library (7647 compounds) by using Surflex-Dock in the Sybyl-X 2.0 package. Having anti-COVID-19 CADD activity from virtual screening formed Part2 of this compound library. We wish these compounds would speed up the development of COVID-19 targeted drugs. We also will keep updating it in response to the newest research progress.