Webinar: Virtual Screening Success
February 27, 2013
11am EST / 4pm GMT / 5pm CET
Random HTS of large compound collections is extremely expensive with no guarantee of success in providing hits at given protein drug target. Virtual screening is a viable alternative approach to HTS and can access larger pools of compounds either real (millions from vendors) or virtual (tens of millions from enumerators) providing an output of a small focused set with a greatly enhanced chance of hitting the target, for purchase and wet screening, at a fraction of the cost.
Commonly, ligand based virtual screening is used for scenarios in which a drug target protein structure is not known. Thus, only information residing in the overlay of active compounds can be used to predict the activity of new compounds.
Even in the presence of protein structural data, ligand based virtual screening is generally a more successful approach than structure based virtual screening. This is particularly true where the protein does not have any known ligands. The reason for this is that proteins are complex and dynamic systems and the current molecular modeling tools are not proficient in accurately defining the determinants necessary for attaining biological activity.
The ideal scenario is one in which both crystal data and ligand data are both available and these can then be used in concert.
There are many pros and cons of ligand and protein based virtual screening and both are highly prone to mishandling. This inconsistency of performance is partly responsible for a lack of uptake and low confidence in these techniques in the wider industrial context.
Cresset has experience in conducting successful virtual screening campaigns. This webinar will highlight some of the methods we use to ensure the best outcome, what the pitfalls are and how best to avoid them.