Machine learning methods for pKa prediction of small molecules: Advances and challenges
Jialu Wu, Yu Kang, Peichen Pan, Tingjun Hou
Topics & Concepts
Quantitative structure–activity relationshipComputer scienceIn silicoMachine learningArtificial intelligenceDrug discoveryData scienceChemistryBiochemistryGeneComputational Drug Discovery MethodsMachine Learning in Materials ScienceFree Radicals and Antioxidants