The rapid advances of 3D techniques for the structural determination of proteins and the
development of numerous computational methods and strategies have led to identifying …

Hundreds of virtual screening (VS) studies have targeted the severe acute respiratory
syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules …

Molecular docking is a pragmatic approach to exploit protein structures for new ligand
discovery, but the growing size of available chemical space is increasingly challenging to …

Motivation The primary strategy for predicting the binding mode of small molecules to their
receptors and for performing receptor-based virtual screening studies is protein–ligand …

Drug development is a complex, costly, and time-consuming endeavor. While high-
throughput screening (HTS) plays a critical role in the discovery stage, it is one of many …

The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods
for identification of therapeutic drugs, and in particular has laid bare the need for methods …

Scientists and researchers have been searching for drugs targeting the main protease
(Mpro) of SARS-CoV-2, which is crucial for virus replication. This study employed a virtual …

In drug discovery, virtual screening is crucial for identifying potential hit compounds. This
study aims to present a novel pipeline that employs machine learning models that …

Molecular docking is a pragmatic approach to exploit protein structure for new ligand
discovery, but the growing size of available chemical space is increasingly challenging to …

Background: Type 2 diabetes mellitus constitutes approximately 90% of all reported forms of
diabetes mellitus. Insulin resistance characterizes this manifestation of diabetes. The …