A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening

作者：Jasper Julia B; Humbeck Lina; Brinkjost Tobias; Koch Oliver^*

来源：Journal of Cheminformatics, 2018, 10(1): 15.

DOI：10.1186/s13321-018-0264-0

• Interaction fingerprints
• Docking
• Protein ligand interactions
• Scoring
• Pose prediction
• Virtual screening
• Scaffold hopping

Protein ligand interaction fingerprints are a powerful approach for the analysis and assessment of docking poses to improve docking performance in virtual screening. In this study, a novel interaction fingerprint approach (PADIF, protein per atom score contributions derived interaction fingerprint) is presented which was specifically designed for utilising the GOLD scoring functions' atom contributions together with a specific scoring scheme. This allows the incorporation of known protein-ligand complex structures for a target-specific scoring. Unlike many other methods, this approach uses weighting factors reflecting the relative frequency of a specific interaction in the references and penalizes destabilizing interactions. In addition, and for the first time, an exhaustive validation study was performed that assesses the performance of PADIF and two other interaction fingerprints in virtual screening. Here, PADIF shows superior results, and some rules of thumb for a successful use of interaction fingerprints could be identified.

• 出版日期2018-3-16
• 单位TU Dortmund