Virtual Screening for Drug Discovery

Learn four virtual screening types—structure-based, active-site prediction, ligand-based, and pharmacophore feature-based screening—and how they prioritize compounds from a library.

Learn how to access PubChem, a NIH-maintained database of chemical structures and activities, search by name or target or chemical formula, view molecular properties, and download structures.

Identify structurally similar compounds to a lead using PubChem, then download a consolidated database for virtual screening in a single file, enabling 3d structure visualization and analysis.

Explore the Zinc database, a large collection of purchasable compounds prepared for virtual screening, searchable by smiles or structure, with vendor details, stock status, and downloadable subsets for screening campaigns.

Identify pharmacophore features of an input compound and find similar components in the Jinko database. Upload and tailor pharmacophore features, visualize results, and evaluate hits for drug discovery screening.

Create your own virtual screening database by importing ten different components into a single file using the Scottish studio software, then save as sdf for screening.

Access the PDB database to retrieve a protein structure, download the PDB file, and prepare it for virtual screening against a component database.

Download protein from the PDB database, open it in the visualization software, locate the binding site, and prepare it for docking and virtual screening by removing water and hetero atoms.

Download, install, and set up the free autodock vina based virtual screening tool on Windows, and begin blind docking to identify binding sites and evaluate binding scores.

Perform virtual screening with PyRx by preparing protein and ligands, minimizing energy, converting to pdbqt, and docking to assess binding energies.

Explore virtual screening of component database against your drug target, followed by molecular dynamics simulations and artificial intelligence and machine learning techniques for lead identification and validation in drug discovery.