The multidrug resistance phenomenon presents a major threat to the pharmaceutical
industry. This resistance is a common occurrence in several diseases and is mediated by …

Highlights•A few newly introduced molecular descriptors were discussed.•Various
computational approaches to calculate the descriptors are listed.•We described several …

Abstract P-glycoprotein (P-gp) is a member of ATP-binding cassette (ABC) superfamily
which extrudes chemotherapeutic agents out of the cell. Suppression of this efflux activity …

With the discovery of P-glycoprotein (P-gp), it became evident that ABC-transporters play a
vital role in bioavailability and toxicity of drugs. They prevent intracellular accumulation of …

In silico toxicology is an emerging field. It gains increasing importance as research is aiming
to decrease the use of animal experiments as suggested in the 3R principles by Russell and …

We [1, 2] and others [3- 5] have been interested in designing and making new molecules
that have biological activities, medicinal uses, coordination behaviors [6- 8] and studying …

A machine-learning model trained on the whole Cambridge Structural Database was
developed to assist high-throughput cocrystal screening. With only 2D structures taken as …

The discovery paradigm of drugs is rapidly growing due to advances in machine learning
(ML) and artificial intelligence (AI). This review covers myriad faces of AI and ML in drug …

Absorption is an important area of research in pharmacochemistry and drug development,
because the drug has to be absorbed before any drug effects can occur. Furthermore, the …

Background: Calculation of ligand-binding affinity is an open problem in computational
medicinal chemistry. The ability to computationally predict affinities has a beneficial impact …