6533b823fe1ef96bd127e102
RESEARCH PRODUCT
Topological Approach to Drug Design
Rosina SolerRamón García-domenechJ.v. De Julián-ortizJorge Galvezsubject
Molecular StructureComputer scienceDiscriminant AnalysisGeneral Chemistrycomputer.software_genreTopologyLinear discriminant analysisComputer Science ApplicationsStructure-Activity RelationshipLead (geology)Pharmaceutical PreparationsComputational Theory and MathematicsDrug DesignAnimalsComputer-Aided DesignHumansComputer Aided DesignMolecular topologycomputerInformation Systemsdescription
In this paper we demonstrated that by an adequate combination of different topological indices it is possible to select and design new active compounds in different therapeutical scopes, with a very high efficiency level. Particularly successful in the search of new "lead drugs", the results show the surprising ability of the topological methods to describe molecular structures.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-03-01 | Journal of Chemical Information and Computer Sciences |