Just a quick note to let you know about the web-release of a JCAMD paper on LASSO. LASSO is a 2.5D ligand-based similarity search tool that uses surface properties of known active molecules to build a model for screening large databases for molecules with similar properties. The tool is extremely fast, screening a database of a million molecules in under 1 minute on a standard 1CPU machine (such as my laptop). The main advantage of LASSO is the fact that it is independent of the underlying 2D skeleton or the 3D conformation. Thus it has the ability to retrieve molecules with very different 2D scaffolds (chemotypes) and you do not need a bioactive conformation.
Read more about LASSO in the paper “LASSOâ€”ligand activity by surface similarity order: a new tool for ligand based virtual screening”
Also visit the LASSO website for more information, or to try LASSO for yourself: