Future Directions

The well-established fields, such as analytical chemistry, property prediction, or drug design, have employed chemoinformatics. These areas will continue to benefit increasingly from chemoinformatics. Chemoinformatics will increase the knowledge on the structural foundations of a host of properties. The use of chemometrics and chemoinformatics methods in analytical chemistry will provide quality control criteria for many objects, be it chemicals, consumer products, or industrial products. Drug discovery was the driving force in the development of many chemoinformatics methods and applications. This continues to be the case with new or improved methods such as high content screening, phenotype screening, drug repurposing, or the analysis of drug-target-disease networks. The development of computer-assisted structure elucidation (CASE) and computer-assisted synthesis design (CASD) systems were two of the roots of chemoinformatics. Computational chemistry can provide novel, interpretable molecular descriptors to be used with chemoinformatics methods in quantitative structure-activity relationships (QSAR) and quantitative structure-property relationships (QSPR) models.