Background: In the last decade, cancer has been a leading cause of death worldwide.
Despite the impressive progress in cancer therapy, firsthand treatments are not selective to …

The number of cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
infection (COVID-19) has reached over 114,000. SARS-CoV-2 caused a pandemic in …

Virtual screening is a promising method for obtaining novel hit compounds in drug
discovery. It aims to enrich potentially active compounds from a large chemical library for …

Generating drug candidates with desired protein–ligand interactions is a significant
challenge in structure-based drug design. In this study, a new generative model, IEV2Mol, is …

In addition to vaccines, antiviral drugs are essential for suppressing COVID-19. Although
several inhibitor candidates were reported for SARS-CoV-2 main protease, most are highly …

Antiapoptotic members of B-cell leukemia/lymphoma-2 (BCL-2) family proteins are one of
the overexpressed proteins in cancer cells that are oncogenic targets. As such, targeting of …

Baloxavir marboxil (BXM), an antiviral drug for influenza virus, inhibits RNA replication by
binding to RNA replication cap-dependent endonuclease (CEN) of influenza A and B …

In the era of big data, the interplay of artificial and human intelligence is the demanding job
to address the concerns involving exchange of decisions between both sides. Drug …

Abstract B-cell lymphoma 2 (Bcl-2) family proteins are potential drug targets in cancer and
have a relatively flat and flexible binding site. ABT-199 is one of the most promising selective …

The hit-to-lead process makes the physicochemical properties of the hit molecules that show
the desired type of activity obtained in the screening assay more drug-like. Deep learning …