Hao Fan

Enhancing CYP450-Ligand Binding Predictions: A Comparative Analysis of Ligand-Based and Hybrid Machine Learning Models

This paper compares ligand-based and hybrid machine learning models for predicting CYP450 ligand binding, finding the hybrid model outperforms existing methods in accuracy.

Drug-bound P-glycoprotein reveals nucleotide-dependent ligand pockets and ingress channels

This study uses computational analysis to explore how nucleotide states and ligand binding in P-glycoprotein influence drug transport and allosteric signaling.

Mitoxantrone Hydrochloride Targets APP and LRRK2 to Improve Neurodegeneration in Parkinson's Models

This study identifies Mitoxantrone hydrochloride as a drug that targets APP and LRRK2 to improve neurodegeneration in Parkinson's disease models.

Integrating Multi-Structure Covalent Docking with Machine Learning Consensus Scoring Enhances Virtual Screening of Human Acetylcholinesterase Inhibitors

This study improves virtual screening of AChE inhibitors by combining multi-structure covalent docking with a machine learning consensus model, achieving higher predictive accuracy than single-structure approaches.

Comparative study of protein X-ray and NMR structures: molecular docking-based virtual screening

This study compares X-ray and NMR protein structures in virtual ligand screening, finding X-ray structures generally perform better in ligand enrichment and binding-site configuration.

A Molecular Dynamics Protocol for Rapid Prediction of EGFR Overactivation and Its Application to the Rare Mutations S768I, S768N, D761N

This paper develops a molecular dynamics protocol to predict EGFR mutation effects and applies it to three rare mutations, showing how they alter structural dynamics and activity.

Nucleotide Asymmetry and Flexible Linker Dynamics Modulate Drug Efflux Cycle of P-glycoprotein, a Computational Study

This study uses computational methods to investigate how nucleotide asymmetry and linker dynamics influence the drug efflux mechanism of P-glycoprotein.

Cannabinoid Biosynthesis using Noncanonical Cannabinoid Synthases

This study identifies non-Cannabis BBE superfamily enzymes that catalyze CBGA to CBSA, opening new avenues for cannabinoid biosynthesis.

Identification of FDA-approved drugs as novel allosteric inhibitors of human executioner caspases

This study identifies four FDA-approved drugs as novel non-peptide allosteric inhibitors of caspase-3/7 through virtual screening and experimental validation.

A benchmarking study on virtual ligand screening against homology models of human GPCRs

This study benchmarks homology models of human GPCRs for virtual ligand screening, finding that 10 out of 19 GPCRs show comparable performance to crystal structures, with consensus methods improving results.