Computer-aided selection of compounds for antitumor screening: validation of a statistical-heuristic method.

Recent work helped confirm the validity of a previously published statistical-heuristic method for selecting compounds to be processed in the National Cancer Institute (NCI) mouse tumor prescreen. One study involved about 35 000 compounds which satisfied certain biological and chemical criteria. These compounds, taken from the NCI collection, were ranked according to predicted probability of activity. The results showed 34% of the active compounds in the top 10% of the ranking. In a second study the predictive ability of a chemist and the computer were compared by having each rate almost 1000 previously unselected compounds for activity. The results were about equal with respect to the yield of biologically active compounds, though their selection agreement was fairly low.