Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints
Mithun Rudrapal, Kevser Kübra Kırboğa, Mohnad Abdalla, Siddhartha Maji
Topics & Concepts
PubChemVirtual screeningCheminformaticsComputer scienceCyclooxygenaseComputational biologyBioinformaticsChemistryArtificial intelligenceBiologyDrug discoveryBiochemistryEnzymeComputational Drug Discovery MethodsInflammatory mediators and NSAID effectsPharmacogenetics and Drug Metabolism