DINC-COVID: A webserver for ensemble docking with flexible SARS-CoV-2 proteins.

ABSTRACT: An unprecedented research effort has been undertaken in response to the ongoing COVID-19 pandemic. This has included the determination of hundreds of crystallographic structures of SARS-CoV-2 proteins, and numerous virtual screening projects searching large compound libraries for potential drug inhibitors. Unfortunately, these initiatives have had very limited success in producing effective inhibitors against SARS-CoV-2 proteins. A reason might be an often overlooked factor in these computational efforts: receptor flexibility. To address this issue we have implemented a computational tool for ensemble docking with SARS-CoV-2 proteins. We have extracted representative ensembles of protein conformations from the Protein Data Bank and from in silico molecular dynamics simulations. Twelve pre-

SUBMITTER: Hall-Swan S 

PROVIDER: S-EPMC8518241 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature