iRAISE

Overview

iRAISE is an inverse screening tool based on the RAISE (RApid Index-based Screening Engine) technology. RAISE employs triangle descriptors of ligands and protein binding sites, enabling a highly efficient screening of large datasets. The triangle-descriptor abstraction of proteins and molecules allows fast, non-sequential screening of thousands of target structures. iRAISE enables the search for potential targets for a small molecule binder to, for example, predict off-targets and/or polypharmacology. Scoring measures applied for selectivity considering the reference ligand and coverages of the pocket and the ligand pose support inter-protein ranking.

Software Availability

iRAISE is freely available for non-commercial and academic users for Linux as part of our NAOMI ChemBio Suite. To download iRAISE, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run iRAISE. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Schomburg, K. T.; Bietz, S.; Briem, H.; Henzler, A. M.; Urbaczek, S.; Rarey, M. Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening. J Chem Inf Model 2014, 54 (6), 1676-1686. DOI: https://doi.org/10.1021/ci500130e