On the contribution of molecular topology to drug design and discovery.
The role of molecular topology (MT) in the design and selection of new drugs is discussed. After an overview of the different in silico molecular design current technologies, the QSAR analysis is dealt in detail with particular emphasis in the use of topological indices as molecular descriptors. The results of the application of MT in drug design and discovery are described and finally a possible explanation is given about some of the key reasons explaining it's the extraordinary performance.
Gálvez
J
J
Department de Química Física, Facultad de Farmacia, Universitat de Valencia, 46100 Burjassot-Valencia, Spain. jorge.galvez@uv.es
García-Doménech
R
R
D000818:Animals; D003198:Computer Simulation; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods; D006801:Humans; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
D004364:Pharmaceutical Preparations