DeepScaffold generates valid, drug-like molecules that retain a given scaffold, and it extends scaffold-based generation to cyclic skeletons and side-chain property queries.
Computational Exploration of Molecular Scaffolds in Medicinal Chemistry
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DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning
DeepScaffold generates valid, drug-like molecules that retain a given scaffold, and it extends scaffold-based generation to cyclic skeletons and side-chain property queries.