Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …

Following the explosive growth in chemical and biological data, the shift from traditional
methods of drug discovery to computer-aided means has made data mining and machine …

P-glycoprotein (Pgp or ABCB1) is an ABC transporter protein involved in intestinal
absorption, drug metabolism, and brain penetration, and its inhibition can seriously alter a …

Introduction: Over the past couple of years, the cost of drug development has sharply
increased along with the high rate of clinical trial failures. Such increase in expenses is …

The design of dualsteric/bitopic agents as single chemical entities able to simultaneously
interact with both the orthosteric and an allosteric binding site represents a novel approach …

A pharmacophore describes the arrangement of molecular features a ligand must contain to
efficaciously bind a receptor. Pharmacophore models are developed to improve molecular …

Abstract To date, Proteolysis Targeting Chimera (PROTAC) technology has been
successfully applied to mediate proteasomal-induced degradation of several …

Drugs that target human thymidylate synthase (hTS), a dimeric enzyme, are widely used in
anticancer therapy. However, treatment with classical substrate-site-directed TS inhibitors …

As an important aspect of computer-aided drug design, structure-based drug design brought
a new horizon to pharmaceutical development. This in silico method permeates all aspects …