mRAISE: Rapid ligand-based virtual screening using the RAISE indexing of pharmacophores and shape
1. März 2017
mRAISE is a tool for ligand-based virtual screening based on the RAISE (=RApid Index-based Screening Engine) technology. The triangle-descriptor abstraction of small molecules allows fast non-sequential screening of millions of compounds. Calculated alignments are scored using a Gaussian-type scoring function which scores the general shape overlap as well as the compatibility of physicochemical features of aligned molecules. the mRAISE software is part of the AMD software bundle and available from here. For the alignment quality evaluation, we created a new dataset containing more than 180 prealigned ligands available from here.
For further information see the mRAISE webpage and publication available here: http://link.springer.com/article/10.1007%2Fs10822-016-9940-1