Scaffold-based molecular design using graph generative model

31 May 2019Jaechang LimSang-Yeon HwangSeungsu KimSeokhyun MoonWoo Youn Kim

Searching new molecules in areas like drug discovery often starts from the core structures of candidate molecules to optimize the properties of interest. The way as such has called for a strategy of designing molecules retaining a particular scaffold as a substructure... (read more)

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TASK DATASET MODEL METRIC NAME METRIC VALUE GLOBAL RANK RESULT BENCHMARK
Molecular Graph Generation InterBioScreen Scaffold-based (MW) Validity 98.3 # 2
Novelty 98.7 # 1
Uniqueness 83.2 # 2

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