Authors: Koch, Oliver
Jasper, Julia B.
Humbeck, Lina
Brinkjost, Tobias
Title: A novel interaction fingerprint derived from per atom score contributions
Other Titles: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening
Language (ISO): en
Abstract: 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.
Subject Headings: Interaction fingerprints
Protein ligand interactions
Pose prediction
Virtual screening
Scaffold hopping
Issue Date: 2018-03-16
Appears in Collections:Medizinische Chemie und Chemische Biologie

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