ABSTRACT
Department of Life Science Informatics, Rheinische Friedrich-WilhelmsUniversita¨t, Bonn, Germany.
18.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 253 18.2 Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 254 18.3 Compound Classification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 257 18.4 Computational Medicinal Chemistry Applications . . . . . . . . . . . . . . 259
18.4.1 Simulated Lead Optimization . . . . . . . . . . . . . . . . . . . . . . . . . . . 259 18.4.2 Simulated Sequential Screening . . . . . . . . . . . . . . . . . . . . . . . . . 260 18.4.3 Bioactive Conformation Analysis . . . . . . . . . . . . . . . . . . . . . . . . 262
18.5 Chemoinformatics Glossary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 265
In chemoinformatics, computational methods are developed and applied to analyze and predict properties of small molecules including their behavior in biological systems. In fact, the prediction of biological activities of chemical compounds is one of the central themes in the chemoinformatics field. Especially during the early stages of pharmaceutical research, chemoinformatics methods are frequently used to help identify novel active compounds, so-called hits, in combination with experimental studies and further optimize their target-specific potency and other drug discovery-relevant parameters (such as, for example, solubility or metabolic stability).
