Computer aided drug design, its success and limitation
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Date
2020-05
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AIKTC
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.
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