Comparison of Shape-Matching and Docking as Virtual Screening Tools

TLDR

Ligand docking is a widely used virtual screening approach, yet its effectiveness varies across studies, prompting comparisons with promising shape‑based, ligand‑centric methods. The study directly compared docking with the shape‑based tool ROCS using datasets from recent docking publications. The comparisons revealed that docking effectiveness is highly variable, whereas the shape‑based, ligand‑centric approach is more consistent and often superior.

Abstract

Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking.