Some Medicinal Chemistry Applications of the QSAR/QSPR Theory

Abstract

The application of QSAR/QSPR techniques and computer-aided modelling are considered valuable tools to initiate the search for new drugs, and nowadays, these are being intensively used for this purpose. Trustworthy models can provide insight into the structural characteristics that may influence the drug inhibitory activity, drastically improving the success and the pace of the development of more effective drugs with weaker secondary effects. The present book chapter revises and comments on different recent QSAR/QSPR applications conducted in medicinal chemistry field in the last five years (2016-2020), developed on various interesting biological activities and physicochemical properties of drug compounds.

Keywords: QSAR/QSPR theory, Medicinal chemistry, Molecular descriptors, Drug compounds, Multivariable linear regression, CORAL software, Monte carlo method, Pharmaceutical, Validation, In silico design, Biological activity, CoMFA and CoMSIA, Molecular docking, Consensus model, Machine learning, Drug-drug interaction, OECD guidelines.