145 citations · 178 across the 13 of their papers we have counts for
3 papers · 1 filter
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…
Generative network complex (GNC) for drug discovery
Christopher Grow, Kaifu Gao, Duc Duy Nguyen +1
It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed…
MathDL: Mathematical deep learning for D3R Grand Challenge 4
Duc Duy Nguyen, Kaifu Gao, Menglun Wang +1
We present the performances of our mathematical deep learning (MathDL) models for D3R Grand Challenge 4 (GC4). This challenge involves pose prediction, affinity ranking, and free e…