Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis
Anish Gomatam, Bhakti Umesh Hirlekar, Krishan Dev Singh, Upadhyayula Suryanarayana Murty, Vaibhav A. Dixit
Topics & Concepts
Quantitative structure–activity relationshipComputer scienceArtificial intelligenceMachine learningMolecular descriptorChemistryComputational Drug Discovery Methods