Antibiotic resistance has become a serious global concern, and the discovery of
antimicrobial herbal constituents may provide valuable solutions to overcome the problem …

Infectious agents develop intricate mechanisms to interact with host cell pathways and hijack
their genetic and epigenetic machinery to change host cell phenotypic states. Among the …

A series of 2-substituted-4-([1, 2, 4] triazolo [1, 5-a] pyridin-6-yl)-5-(6-methylpyridin-2-yl)
imidazoles was synthesized and evaluated to optimize a prototype inhibitor of TGF-β type I …

Virtual Screening (VS) is designed to prospectively help identifying potential hits, ie,
compounds capable of interacting with a given target and potentially modulate its activity …

Although the use of computational methods within the pharmaceutical industry is well
established, there is an urgent need for new approaches that can improve and optimize the …

The capability to rank different potential drug molecules against a protein target for potency
has always been a fundamental challenge in computational chemistry due to its importance …

Molecular docking plays a major role in academic and industrial drug screening and
discovery processes. Despite the availability of numerous docking software packages, there …

The Community Structure–Activity Resource (CSAR) recently held its first blinded exercise
based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann …

Introduction: In this work, we used several molecular modeling techniques to design new
molecules for the treatment of non-small cell lung cancer (NSCLC). Methods: For this …

Background In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …