Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling\n Methods for High-Throughput Computational Drug Discovery

Scaffold based drug discovery (SBDD) is a technique for drug discovery which\npins chemical scaffolds as the framework of design. Scaffolds, or molecular\nframeworks, organize the design of compounds into local neighborhoods. We\nformalize scaffold based drug discovery into a network design. Utilizing\ndocking data from SARS-CoV-2 virtual screening studies and JAK2 kinase assay\ndata, we showcase how a scaffold based conception of chemical space is\nintuitive for design. Lastly, we highlight the utility of scaffold based\nnetworks for chemical space as a potential solution to the intractable\nenumeration problem of chemical space by working inductively on local\nneighborhoods.\n