Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics “proof-of-concept” study
Said Moshawih, Parham Hadikhani, Ayesha Fatima, Hui Poh Goh, Nurolaini Kifli, Vijay Kotra, Khang Wen Goh, Long Chiau Ming
Topics & Concepts
CheminformaticsChemical spaceVirtual screeningComputer scienceEnumerationMolecular descriptorChemistryDrug discoverychEMBLQuantitative structure–activity relationshipCombinatorial chemistryData miningMathematicsComputational chemistryMachine learningCombinatoricsBiochemistryComputational Drug Discovery MethodsPharmacological Effects of Natural CompoundsPlant biochemistry and biosynthesis