ABSTRACT

Up to now, we have been discussing display and reporting of the results for a single experiment. The key decisions made at the single-experiment level include the following: (1) Did this experiment run as expected? (2) Were there any hits, or interesting compounds? While these are interesting and useful questions to ask, other questions can require even deeper analysis and place an increased strain on information systems. For example: (1) Of the compounds that were active in this test, which were active (or not active) in other tests? (2) Are there structural components of the hits that would account for the activity? (3) Do any of the hits have physicochemical properties that would indicate that bioavailability, solubility, or potential toxic effects?