Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases. - Ly Le; Eric H. Lee; David J. Hardy; Thanh N. Truong; Klaus Schulten (PLoS Comput. Biol., 2010)

Influenza-A Circulation in Vietnam through Data Analysis of Hemagglutinin Entires. - Ly Le; Hong-Quang Nguyen (ICCSA (6), 2013)

Structural Investigation of Supercooled Water Confined in Antifreeze Proteins: Models' Performance Evaluation between Coarse Grained and Atomistic Simulation Models. - Nghiep H. V.; Hung P. N.; Ly Le (ICIAP Workshops, 2013)

Discover binding pathways using the sliding binding-box docking approach: application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase. - Diem-Trang T. Tran; Ly Le; Thanh N. Truong (J. Comput. Aided Mol. Des., 2013)

Computational Study of Drug Binding Affinity to Influenza A Neuraminidase Using Smooth Reaction Path Generation (SRPG) Method. - Hung Nguyen; Tien Tran; Yoshifumi Fukunishi; Junichi Higo; Haruki Nakamura; Ly Le (J. Chem. Inf. Model., 2015)

System pharmacology: Application of network theory in predicting potential adverse drug reaction based on gene expression data. - Duy Pham; Bao-Khanh Le; Tu-Bao Ho; Ly Le (RIVF, 2016)

A machine learning approach for drug discovery from herbal medicine: Metabolite profiles to Therapeutic effects. - Pham Truong Duy; Nguyen Minh Thanh; Nguyen Anh Vu; Ly Le (CSBio, 2017)

Semantic Relation Extraction for Herb-Drug Interactions from the Biomedical Literature Using an Unsupervised Learning Approach. - Khang Trinh; Duy Pham; Ly Le (BIBE, 2018)

Detection of SNP-SNP Interactions in Genome-wide Association Data Using Random Forests and Association Rules. - Tung Nguyen; Ly Le (SKIMA, 2018)

Steered Molecular Dynamics Simulation in Rational Drug Design. - Phuc-Chau Do; Eric H. Lee; Ly Le (J. Chem. Inf. Model., 2018)

VIETHERB: A Database for Vietnamese Herbal Species. - Thanh-Hoang Nguyen-Vo; Tri Le; Duy Pham; Tri Nguyen; Phuc Le; An Nguyen; Thanh Nguyen; Thien-Ngan Nguyen; Vu Nguyen; Hai Do; Khang Trinh; Trong Hai Duong; et al. (J. Chem. Inf. Model., 2019)

Plant Metabolite Databases: From Herbal Medicines to Modern Drug Discovery. - Thanh-Hoang Nguyen-Vo; Loc Nguyen; Nguyet Do; Thien-Ngan Nguyen; Khang Trinh; Hung Cao; Ly Le (J. Chem. Inf. Model., 2020)

iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors Using Multitask Learning and Molecular Fingerprint-Embedded Encoding. - Thanh-Hoang Nguyen-Vo; Quang H. Trinh; Loc Nguyen; Phuong-Uyen Nguyen-Hoang; Thien-Ngan Nguyen; Dung T. Nguyen; Binh P. Nguyen; Ly Le (J. Chem. Inf. Model., 2022)

iANP-EC: Identifying Anticancer Natural Products Using Ensemble Learning Incorporated with Evolutionary Computation. - Loc Nguyen; Thanh-Hoang Nguyen-Vo; Quang H. Trinh; Bach Hoai Nguyen; Phuong-Uyen Nguyen-Hoang; Ly Le; Binh P. Nguyen (J. Chem. Inf. Model., 2022)