Cell-based analysis of high throughput screening data for drug discovery

摘要

A method of drug discovery in finding compounds with some desired activity for a chosen biological target that reduces reliance on searches of relatively large numbers of compounds. Rules are derived from a relatively small screening data set linking structural features to biological activity, which rules can be used to guide the selection of additional compounds for screening so that screening costs can be reduced as the total number of compounds screened is reduced. Properties of compounds are described numerically and said compounds are placed into small mathematical bins that comprise narrow ranges of the numerical descriptors. Through statistical analysis, it is then determined which combinations of bins describe regions of chemical space that are most likely to contain active compounds. Untested compounds that fall into these regions are then seen as good candidates for screening.