27 - Computational methods and tools for sustainable and green approaches in drug discovery

Abstract

With the increasing price tag for bringing a drug molecule to the market, There is an increased desire for pharmaceutical companies to incorporate sustainable and environmentally benign approaches. Traditionally, medicinal chemists have tried to utilize several green techniques to improve the process of drug discovery. Sometimes, it requires the modification of the existing processes or substituting them with new synthetic routes to become more environmentally benign. Methods included the selection of solvents and/or catalysts or to replace reaction steps with sustainable reaction conditions. The advent of the powerful computer technologies, offers opportunities to develop more sustainable ways to do medicinal chemistry with predictive algorithms. Algorithms used to calculate the process mass intensity (PMI) in any pharmaceutical process chemistry helps attenuate product sustainability. Cheminformatics tools like quantitative structure-activity relationship (QSAR) or computational tools like structure- and ligand-based drug design and virtual screening help design more active molecules in a greener way. Predictive tools for molecular properties like absorption, distribution, metabolism, and excretion (ADME), solubility, and lipophilicity are essential in modern drug discovery processes to create more drug-like molecules. These green and sustainable tools made modern medicinal chemistry more robust and efficient.