Quantum simulations of SARS-CoV-2 main protease M^pro enable high-quality scoring of diverse ligands.

ABSTRACT: The COVID-19 pandemic has led to unprecedented efforts to identify drugs that can reduce its associated morbidity/mortality rate. Computational chemistry approaches hold the potential for triaging potential candidates far more quickly than their experimental counterparts. These methods have been widely used to search for small molecules that can inhibit critical proteins involved in the SARS-CoV-2 replication cycle. An important target is the SARS-CoV-2 main protease Mpro, an enzyme that cleaves the viral polyproteins into individual proteins required for viral replication and transcription. Unfortunately, standard computational screening methods face difficulties in ranking diverse ligands to a receptor due to disparate ligand scaffolds and varying charge states. Here, we describe full de

SUBMITTER: Wang Y 

PROVIDER: S-EPMC8321885 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature