6533b86cfe1ef96bd12c8c99
RESEARCH PRODUCT
Introduction to molecular topology: basic concepts and application to drug design.
Ramón García-domenechJorge GalvezMaria Galvez-llompartsubject
PharmacologyTheoretical computer scienceMolecular Structurebusiness.industryComputer scienceQuantitative Structure-Activity RelationshipGeneral Medicinecomputer.software_genreField (computer science)ComprehensionPharmaceutical PreparationsDrug DesignDrug DiscoveryNumerical descriptorsSelection (linguistics)Molecular MedicineComputer Aided DesignAnimalsComputer-Aided DesignHumansArtificial intelligenceMolecular topologybusinesscomputerdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-01-11 | Current computer-aided drug design |