Abstract:
Moderndrugdiscoveryischaracterizedbytheproductionofvastquantitiesofcompoundsand theneedtoexaminethesehugelibrariesinshortperiodsoftime
Theneedtostore,manageandanalyzetheserapidlyincreasingresourceshasgivenrisetothe fieldknownascomputer-aideddrugdesign(CADD).
CADDrepresentscomputationalmethodsandresourcesthatareusedtofacilitatethedesign anddiscoveryofnewtherapeuticsolutions.
Digitalrepositories,containingdetailedinformationondrugsandotherusefulcompounds,are goldminesfortheStudyofchemicalreactionscapabilities.Designlibraries,withthepotentialto generatemolecularvariantsintheirentirety,allowtheselectionandsamplingofchemical compoundswithdiversecharacteristics.
Structure-baseddrugdesignandligand-baseddrugdesign aretwomethodscommonlyusedincomputer-aideddrugdesign.Inthisarticle,wediscussthe theorybehindbothmethods,aswellas
theirsuccessfulapplicationsandlimitations.
