domains / families / science / virtual-screening

virtual-screening

separate

Performs structure-based virtual screening using AutoDock Vina, SMINA, GNINA (CNN scoring), and DiffDock-L hybrid workflows with explicit choice rules across rigid vs flexible docking, cross-docking vs self-docking, binding-site detection (P2Rank, fpocket), receptor preparation (PDB2PQR, PROPKA), ligand preparation (meeko, OpenBabel), and ultralarge-library screening (ZINC22, Enamine REAL). Use when screening chemical libraries against a protein target to find candidate binders, ranking docking poses, or selecting a docking workflow for a specific scenario.

When to use

• screening chemical libraries against a protein target
• ranking docking poses
• selecting a docking workflow for a specific scenario
• rigid vs flexible docking
• cross-docking vs self-docking
• binding-site detection
• receptor preparation
• ligand preparation

When not to use

• pose physical-validity QC
• ML-driven docking + rescoring
• covalent docking
• affinity calculations (FEP)

Skill page

Source