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RESEARCH PRODUCT

DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology

Jorge GalvezRamón García-domenechInma García-pereiraRiccardo ZanniMaria Galvez-llompart

subject

Models MolecularMultilinear mapQuantitative structure–activity relationshiplinear discriminant analysisComputer scienceQuantitative Structure-Activity RelationshipPharmaceutical ScienceComputational biology01 natural sciencesArticleAnalytical ChemistrySmall Molecule Librarieslcsh:QD241-44103 medical and health scienceslcsh:Organic chemistryDrug DiscoveryPhysical and Theoretical ChemistryPiperazineDesMol2030304 developmental biology0303 health sciencesMolecular Structure010405 organic chemistryOrganic Chemistrymolecular librariesBase (topology)Linear discriminant analysisReceptors Formyl PeptideSystemic amyloidosis0104 chemical sciencestopology descriptorsmultilinear regression analysisDiscriminantChemistry (miscellaneous)Molecular MedicineMultiple linear regression analysisMolecular topologyAlzheimer’s diseaseDatabases ChemicalSoftwareProtein Binding

description

A web application, DesMol2, which offers two main functionalities, is presented: the construction of molecular libraries and the calculation of topological indices. These functionalities are explained through a practical example of research of active molecules to the formylpeptide receptor (FPR), a receptor associated with chronic inflammation in systemic amyloidosis and Alzheimer&rsquo

yearjournalcountryeditionlanguage
2019-02-18Molecules
10.3390/molecules24040736http://dx.doi.org/10.3390/molecules24040736