6533b858fe1ef96bd12b59b2
RESEARCH PRODUCT
On the contribution of molecular topology to drug design and discovery.
Jorge GalvezRamón García-domenechsubject
Models MolecularQuantitative structure–activity relationshipTheoretical computer scienceComputer scienceIn silicoQuantitative Structure-Activity RelationshipGeneral MedicinePharmaceutical PreparationsMolecular descriptorDrug DesignDrug DiscoveryMolecular MedicineAnimalsComputer-Aided DesignHumansComputer SimulationMolecular topologydescription
Abstract 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-02-18 | Current computer-aided drug design |