A Pipeline to Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins

Binding Sites; Databases as Topic; Ligands; Molecular Structure; Protein Binding; Proteins; Drug Design; Drug Screening Assays, Antitumor; Molecular Dynamics Simulation; Chemistry (all); Chemical Engineering (all); Computer Science Applications1707 Computer Vision and Pattern Recognition; Library and Information Sciences; Medicine (all)