Open AccessNew perspectives in cancer drug development: computational advances with an eye to design
Author(s) -
Matteo Castelli,
Stefano A. Serapian,
Filippo Marchetti,
Alice Triveri,
Valentina Pirota,
Luca Torielli,
Simona Collina,
Filippo Doria,
Mauro Freccero,
Giorgio Colombo
Publication year - 2021
Publication title -
rsc medicinal chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.754
H-Index - 55
ISSN - 2632-8682
DOI - 10.1039/d1md00192b
Subject(s) - drug discovery , allosteric regulation , identification (biology) , computer science , binding affinities , computational biology , drug development , drug , data science , bioinformatics , chemistry , biology , pharmacology , biochemistry , botany , receptor , enzyme
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.