Introduction: Most methods in molecular and drug design are currently based on physicochemical descriptors. However, molecular topology, which relies on topological descriptors, has also shown value for molecular design even if it does not take into account the physical or chemical properties of ligands and receptors, including the ligand-receptor interaction itself.
Areas covered: Herein, the authors provide new insights into the importance of molecular topology according to some of the latest discoveries in physics and chemistry. Furthermore, the authors report on the most significant achievements in drug design using molecular topology over the last 5 years and give their expert perspectives on the subject as a whole.
Expert opinion: Molecular topology is a new paradigm which is independent of physicochemical molecular descriptors. This fact explains the viability of both the discovery of new lead compounds with a minimum of information derived from mathematical-topological patterns and the interpretation results in structural and physicochemical terms.
Keywords: Molecular topology; QSAR; computer aided drug design; drug design; molecular design.