6533b834fe1ef96bd129d5c8
RESEARCH PRODUCT
The In Silico Fischer Lock-and-Key Model: The Combined Use of Molecular Descriptors and Docking Poses for the Repurposing of Old Drugs
Marco TutoneAnna Maria Almericosubject
DrugComputer scienceIn silicomedia_common.quotation_subjectCombined useDrug repurposingComputational biology01 natural sciences03 medical and health scienceschemistry.chemical_compoundMolecular descriptorRepurposing030304 developmental biologymedia_common0303 health sciencesStatisticsDescriptorLock-and-key model0104 chemical sciences010404 medicinal & biomolecular chemistryDrug repositioningchemistryDocking (molecular)Biological targetMolecular dockingLead compounddescription
Not always lead compound and/or derivatives are suitable for the specific biological target for which they are designed but, in some cases, discarded compounds proved to be good binders for other biological targets; therefore, drug repurposing constitute a valid alternative to avoid waste of human and financial resources. Our virtual lock-and-key methods, VLKA and Conf-VLKA, furnish a strong support to predict the efficacy of a designed drug a priori its biological evaluation, or the correct biological target for a set of the selected compounds, allowing thus the repurposing of known and unknown, active and inactive compounds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2019-11-27 |