Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases
Yudith Cañizares-Carmenate, Karel Mena‐Ulecia, Desmond MacLeod‐Carey, Yunier Perera-Sardiña, Erix W. Hernández‐Rodríguez, Yovani Marrero‐Ponce, Francisco Torrens, Juan A. Castillo‐Garit
Topics & Concepts
DrugBankVirtual screeningArtificial intelligenceIn silicoQuantitative structure–activity relationshipNaive Bayes classifierDrug discoveryAutoDockMachine learningComputer scienceCheminformaticsDocking (animal)Computational biologyChemistryDrugSupport vector machineBiologyPharmacologyBiochemistryComputational chemistryMedicineGeneNursingComputational Drug Discovery MethodsMachine Learning in Materials ScienceLipoproteins and Cardiovascular Health