Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

There have been numerous advances in the development of computational and statistical
methods and applications of big data and artificial intelligence (AI) techniques for computer …

Background: Obesity is known to be a multifactorial disease. In its pathogenesis, different
factors such as chronic inflammation, oxidative stress, insulin resistance, genetic factors …

Cyclin-dependent kinase 6 (CDK6) is a potential drug target that plays an important role in
the progression of different types of cancers. We performed in silico and in vitro screening of …

The bacteria-derived CRISPR/Cas (an acronym for regularly interspaced short palindromic
repeats/CRISPR-associated protein) system is currently the most widely used, versatile, and …

Computational drug design relies on the calculation of binding strength between two
biological counterparts especially a chemical compound, ie, a ligand, and a protein …

Larger training datasets have been shown to improve the accuracy of machine learning (ML)-
based scoring functions (SFs) for structure-based virtual screening (SBVS). In addition …

Abstract Dipeptidyl peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the
treatment of type 2 diabetes mellitus; however, some classes of these drugs exert side …

Farnesyltransferase (FTase) is considered as an effective target in treating a variety of
cancers. In this investigation, a 3D-QSAR pharmacophore search was performed to identify …

Inflammatory bowel disease (IBD) is a general term for a group of chronic and progressive
disorders. Several cellular and biomolecular pathways are implicated in the pathogenesis of …