Drug-Discovery

Novel Molecular Representations Using Neumann-Cayley Orthogonal Gated Recurrent Unit

This study proposes a new molecular fingerprinting method using Neumann-Cayley Gated Recurrent Units (NC-GRU) within an autoencoder to enhance molecular property prediction.

Edison Mucllari Vasily Zadorozhnyy Qiang Ye Duc Nguyen

Generative Network Complex for the Automated Generation of Drug-like Molecules

This work develops a generative network complex (GNC) that optimizes multiple chemical properties in a latent space to automatically generate novel, drug-like molecules.

Kaifu Gao Duc Nguyen Meihua Tu Guo-Wei Wei

Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning

Integrates algebraic topology and deep learning (MathDL) to predict binding affinities and rank 137 SARS-CoV-2 main protease (Mpro) inhibitor structures, revealing key binding sites and interactions.

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