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q-bio.BM2020★ 1 cited
Generative network complex for the automated generation of druglike molecules
Kaifu Gao, Duc D Nguyen, Meihua Tu +1
Current drug discovery is expensive and time-consuming. It remains a challenging task to create a wide variety of novel compounds with desirable pharmacological properties and chea…
q-bio.BM2019
Are 2D fingerprints still valuable for drug discovery?
Kaifu Gao, Duc Duy Nguyen, Vishnu Sresht +3
Recently, molecular fingerprints extracted from three-dimensional (3D) structures using advanced mathematics, such as algebraic topology, differential geometry, and graph theory ha…