This chapter deals with 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: Molecular topology, drugs, drug design, topological indices,
molecular structure, computer-aided drug discovery and development, virtual
screening, chemical libraries, quantitative structure-activity relationships,
quantitative structure-property relationships, molecular descriptors, connectivity
indices, modeling, molecular design, molecular connectivity.
