6533b82efe1ef96bd1293b4c
RESEARCH PRODUCT
Application of Molecular Topology to the Prediction of the Reaction Yield and Anticancer Activity of Imidazole and Guanidine Derivatives
Ramón García-domenechMiguel Espinosa LópezSalvador Sayas ValeroJorge GalvezVincenzo La Franca Pitarresisubject
chemistry.chemical_compoundVirtual screeningQuantitative structure–activity relationshipchemistryStereochemistryImidazoleMultiple linear regression analysisMolecular topologyCombinatorial chemistryGuanidine derivativesdescription
In this study molecular topology based QSAR has been applied to predict the reaction yield and anticancer activity of 18 imidazole and guanidine derivatives. Four properties were evaluated, namely reaction yield, anti prostatic-cancer activity, anti breast-cancer activity and anti lung-cancer activity. The four models have been validated by both internal and cross validation, and also by randomness tests. The results obtained are in full agreement with the experimental results and confirm the precision, accuracy and robustness of the method followed. After carrying out a virtual screening upon such models, new imidazole and guanidine derivatives with potential anticancer activity are proposed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-07-01 | International Journal of Chemoinformatics and Chemical Engineering |