Introduction to Molecular Topology: Basic Concepts and Application to Drug Design
In this review it is dealt the use of molecular topology (MT) in the selection and design of new drugs. After an
introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of
calculation of topological indices, which are numerical descriptors of molecular structures. The goal is making this
calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the
achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
Keywords: Computer-aided drug design, molecular topology, QSAR, target validation, lead identification, lead optimization, virtual screening, tyrosinase inhibitors, molecular descriptors, multilinear regression
Rights & PermissionsPrintExport