Preprint

Element Interaction Manifolds for Systematic Analysis of Geometric Representations in Protein–Ligand Recognition

Preprint introducing EIM for systematic geometric analysis of protein–ligand recognition and binding affinity prediction.

Alireza Shahi Masud Rana Duc Nguyen

Multi-level, multi-body atomic interaction graphs for machine learning-based prediction of protein-ligand binding energies

Introduces GMI-Score, a multi-level multi-body graph model that improves protein-ligand binding affinity prediction and robustness.

Tram Le Huy Vo Nhat HM. Nguyen Binh T. Nguyen Duc Nguyen

Potentially highly potent drugs for 2019-nCoV

Develops a structure-based drug repositioning model using machine learning to screen FDA-approved drugs, identifying potential candidates for treating 2019-nCoV.

Duc Nguyen Kaifu Gao Jiahui Chen Rui Wang Guo-Wei Wei

Machine intelligence design of 2019-nCoV drugs

Identifies potential 2019-nCoV drugs using a machine intelligence-based generative network complex (GNC) by leveraging the similarity between 2019-nCoV and SARS-CoV proteases.

Kaifu Gao Duc Nguyen Rui Wang Guo-Wei Wei