Virtual screening

Dock a ligand library against one target, ranked by Vina score and ligand efficiency.

Target — PDB ID or UniProt accession (AlphaFold)

Binding site

Protonation pH

Chains

Waters and other hetero groups are removed; hydrogens are added for the pH with Gasteiger charges (Open Babel).

Ligand library

Upload .smi / .csv / .sdf

0 ligands

Name

Exhaustiveness: 8

Private batch