Poster #RP109
VSM-G: the Virtual Screening Manager platform for computational Grids. Use for the identification of putative ligands of the Liver X Receptor.
Alexandre Beautrait*, Bernard Maigret*
*eDAM group - UMR7565 - H. Poincaré University - Nancy1
VSM-G is a Java-based standalone platform for high throughput virtual screening. Its main goal is to generate a list of compounds which are ranked, and thus, prioritized for experimental testing. To satisfy this task as efficiently and smoothly as possible, the software integrates a chain of tools combining both ligand- and structure-based strategies.
The central element of the platform, a multi-step filtering funnel, allows the screening of large molecular databases. This stepwise process starts with geometrical criteria for ligand-cavity matching followed by more accurate flexible docking algorithms and ending with molecular dynamics simulations. At each step of the funnel, a fair percentage of non appropriate molecules may therefore be discarded, so that the system is able to handle several million compounds, eventually yielding a small set of hits much more amenable to manual inspection.
The capability to screen large molecular libraries, within a reasonable time, rests on a grid module that spreads the calculations over computational grids composed of PC clusters.
The poster describes the basic elements of the platform and illustrates its capabilities through an example of biological interest concerning the Liver X Receptor, a nuclear receptor involved in cholesterol regulation.