Nature

FeatureDock for protein-ligand docking guided by physicochemical feature-based local environment learning using transformer

Molecular docking, the task of predicting the binding structures between a protein and a small molecule ligand, plays a significant role in structural-based drug discovery. In recent years, numerous ...
Nature

Bioinformatics approach for discovery of potential lead compound of NSP6 of SARS-CoV-2 using structure based virtual screening and molecular dynamics simulations

Non-Structural Protein 6 (NSP6) is a crucial protein for SARS-CoV-2 as it performs a vital role in the replication and transcription of the virus. NSP6 plays a role in the stress response of the ...