Virtual Ligand Screening Success Stories

MolSoft's ICM-VLS software is successfully used worldwide by academic laboratories and the pharmaceutical industry for the identification of new lead compounds for drug design. MolSoft outperformed other methods in the D3R industry wide docking and screening competitions and an independent covalent screening method comparison.

Success stories include identification of lead compounds for proteins including kinases (Cavasotto et al 2006), GPCRs (Katritch et al 2010 and Cavasotto et al 2008) nuclear receptors (Schapira et al 2003a and 2003b), proteases (Katrich et al 2007), transferases (Szewczuk et al 2007), HIV targets (Filikov et al 2000), and many others (Hayashi et al 2007, Mallya et ak 2007, Chrencik et al 2007, Bisson et al 2007, Outeiro et al 2007, Nicola et al 2007). In these cases the ICM-Virtual Ligand Screening (VLS) software was used to screen large compound databases into a receptor and score the hits based on predicted binding. The compounds were then tested experimentally; in most cases only a few dozen compounds were tested in order to find a hit resulting in a high enrichment factor. Many of these success stories were against difficult targets such as GPCRs where a Xray structure is not available, kinases where there is significant flexibility in the receptor upon ligand binding, or targeting protein-protein interfaces.

ICM-VLS has also been ranked the best virtual screening tool in comparisons reported by The Scripps Research Institute (Bursulaya et al 2003) and Astra Zeneca (Chen et al 2006). ICM-VLS performed the best in terms of predicting the ligand pose and enrichment factor (number of compounds you need to test experimentally to find a hit) compared to a selection of other commercially available screening algorithms.

Please see the VLS product page for success story references.