VirtualScreening
Researchonthedevelopmentofnewdrugsgenerallystartswithtargetselectionfollowedbyhit identification,hit-to-leadconfirmation,leadoptimizationandclinicalcandidateselectionVirtual screeninghasbeenwidelyappliedinearly-stagedrugdiscoveryAsanalternativeor complementaryapproachtohigh-throughputscreening(HTS)assayswithhighcostandlowhit rate,virtualscreeningisanefficientcomputationalmethodtoidentifydrugcandidatesinsilico fromlargechemicalcompounddatabases.Itsusefulnesshasbeenverifiedbycurrentapplications thatsuccessfullyretrievedhitandleadidentificationsagainstvariousdiseasetargets
TypesofVirtualScreeninginBOCSciences
Virtualscreeningcanbedividedintotwobroadcategories,namelystructure-basedvirtual screening(SBVS)andligand-basedvirtualscreening(LBVS)
SBVSutilizesthethree-dimensional(3D)structureofthebiologicaltarget(determinedeither experimentallythroughX-raycrystallographyorNMRorcomputationallythroughhomology modeling)todockthecandidatemoleculesandrankthembasedontheirpredictedbinding affinityorcomplementaritytothebindingsite
LBVSontheotherhand,strategiesutilizestructure-activitydatafromasetofknownactives inordertoidentifycandidatecompoundsforexperimentalevaluationLBVSmethods includeapproachessuchassimilarityandsubstructuresearching,quantitative structure-activityrelationships(QSAR),andpharmacophore-andthree-dimensionalshape matching