One of the key features of 3D ligand-based virtual screening methods is the calculation and identification of biologically relevant molecular alignments. The mRAISE dataset contains 180 prealigned ligands for 11 diverse targets generated by identifying and aligning identical binding sites using SIENA. The dataset is designed for the validation and comparison of ligand-based virtual screening methods and has been used during the validation of mRAISE.
A paper related to our new structural alignment tool mRAISE is currently under review. Both data sets zipped to one file can be downloaded here.