Optimum Utilization of a Compound Collection or Chemical Library for Drug Discovery

Pharmaceutical companies have a large inventory of compounds for screening projects. This inventory is valuable. The optimal use of inventory requires predictions of the largest potencies that will be observed in a large potential screening set. These predictions can be made using potency values observed on a large, but smaller set of compounds using statistical methods for analyzing extreme values. The break-even point between screening and synthetic modification of lead molecules is assessed and shown to depend critically on the cost of screening and synthetic modification. The validity of the extreme value theory approach is assessed using a large set of single point assay values.