The computer-aided drug design field is constituted by a wide range of different approaches
that can be roughly classified as either ligand-or receptor-based techniques. In order to …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Molecular simulation methods, such as molecular docking, molecular dynamic (MD)
simulation, and quantum chemical (QC) calculation, have become popular as …

Structure-based virtual screening (SBVS), also known as molecular docking, has been
increasingly applied to discover small-molecule ligands based on the protein structures in …

SARS-CoV-2 infection across the world has led to immense turbulence in the treatment
modality, thus demanding a swift drug discovery process. Spike protein of SARS-CoV-2 …

Monkeypox is a zoonotic contagious disease that has recently re-emerged in different
countries worldwide. Due to the lack of an effective treatment that eliminates the virus, there …

BCR-ABL1 is a fusion protein as a result of a unique chromosomal translocation (producing
the so-called Philadelphia chromosome) that serves as a clinical biomarker primarily for …

The rapid spread of the virus, the surge in the number of deaths, and the unavailability of
specific SARS-CoV-2 drugs thus far necessitate the identification of drugs with anti-COVID …

The RAS gene family is one of the most frequently mutated oncogenes in human cancers. In
KRAS, mutations of G12D and G12C are common. Here, 52 iridoids were selected and …