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

Clyde, Austin; Shah, Anwar; Zvyagin, Max; Ramanathan, Arvind

doi:10.48550/arxiv.2109.05012

2021

DOI: 10.48550/arxiv.2109.05012

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

Austin Clyde¹,

Anwar Shah²,

Max Zvyagin³

et al.

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

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