A term used to describe the set of technologies that are utilized to generate a large number of samples of (new) chemicals, which are then tested for potential use (e.g., for therapeutic effect, in the case of pharmaceutical). These large numbers of chemical samples, thus generated, are called a “library” and are screened (e.g., for therapeutic effect) via a variety of laboratory, biosensor, computational, or animal tests. For a library that is used for new drug screening, high diversity in molecular structure among the chemicals in the library is desired, to increase the efficiency of the screening process. One method used to measure diversity of the molecular structure among samples in a library is called “molecular fingerprinting.” If two samples are identical in molecular structure, the “fingerprinting coefficient is 1 .0. If two samples are totally dissimilar in molecular structure, the coefficient is 0. The diversity of a library is measured by comparing each sample’s molecular structure to that of all the others in the library.
The manufacturing of molecules having specific sizes, shapes, or functional characteristics using computer-aided algorithms or design rules.