Chances and Risks of Modeling in Industry

Abstract

After more than a decade of development, molecular modeling is an established technique in the pharmaceutical industry. It started in the late 1970s/early 1980s basically as a tool to visualize molecular shape but it soon became obvious that computer-based modeling offers more than only graphics: the still ongoing improvement of force fields allows optimization of the geometry of molecules as well as assessment of their flexibility. Quantum mechanical calculations yield both minimum energy conformations and electron densities, for example — if required at a high level of accuracy. Both the storage capacity and the computational speed of modern hardware assist in comparing the molecular properties of many interesting molecules in a systematic way which goes far beyond the limits of mechanical models. The key features which distinguish active and inactive molecules can be deduced from that comparison. The interested reader should refer to some of the reviews in this field for more details (Cohen et al. 1990; Kubinyi 1993; Lipkowitz and Boyd 1994).