Methodologies QSAR/QSPR/QSTR: Current state and perspectives

Abstract

The structure-properties relationships have since long been considered a vital component of drug discovery and development, providing significant insights into the role of molecular properties in the biological activity of similar and unrelated compounds. The objective of this article is to describe the concepts and theories that form the foundation of the traditional and contemporary approaches to QSAR/QSPR/QSTR modeling. Relevant descriptors, observations and examples are presented, pointing out problems that may be encountered, suggesting alternative ways for avoiding pitfalls, and citing pertinent references that should be consulted for more details on specific applications. Consideration of the concepts outlined in this paper may facilitate future advancement of these methodologies and encourage the participation of scientists not presently engaged in this line of research, which is by necessity multi-disciplinary in nature.