mRAISE Dataset

One of the key requirements of 3D ligand-based virtual screening methods is the calculation and identification of biologically relevant molecular alignments. The mRAISE dataset contains 180 (166 unique) prealigned ligands for 11 diverse targets. Biologically meaningful alignments were generated by identifying and superposing identical binding sites using the comparison method SIENA. The dataset is designed for the validation and comparison of ligand-based virtual screening methods and has been used for validating mRAISE.[1]

The dataset can be downloaded at https://www.zbh.uni-hamburg.de/forschung/amd/datasets/mraise-datatset/dataset-mraise-tar.gz.

[1] von Behren, M. M.; Bietz, S.; Nittinger, E.; Rarey, M. mRAISE: An Alternative Algorithmic Approach to Ligand-Based Virtual Screening. J Comput Aided Mol Des 2016, 30 (8), 583-594. DOI: https://doi.org/10.1007/s10822-016-9940-1