New perspectives in cancer drug development: computational advances with an eye to design

Computational chemistry has come of age in drug discovery. Indeed, most pharmaceutical development programs rely on computer-based data and results at some point. Herein, we discuss recent applications of advanced simulation techniques to difficult challenges in drug discovery. These entail the characterization of allosteric mechanisms and the identification of allosteric sites or cryptic pockets determined by protein motions, which are not immediately evident in the experimental structure of the target; the study of ligand binding mechanisms and their kinetic profiles; and the evaluation of drug-target affinities. We analyze different approaches to tackle challenging and emerging biological targets. Finally, we discuss the possible perspectives of future application of computation in drug discovery.

Automated summary

Computational chemistry has matured and become increasingly important in drug discovery, tackling challenges such as allosteric mechanisms, ligand binding kinetics, and drug-target affinities. The future application of computation in drug discovery shows great promise and potential for solving complex biological problems.