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New Methods in Drug Research

Hans-Dieter Höltje a, Friederike Stoll a, Robin Ghosh a, Gunter Stahl a, and Monika Höltje b

Institute of Pharmaceutical Chemistry, Heinrich-Heine-University a, Düsseldorf (Germany), and Research Center Jülich, IBI-2 b, Jülich (Germany)

This paper describes the utility of molecular modelling techniques for many aspects of the drug development process. The methods can be employed for direct or indirect drug design purposes. More recently theoretical studies also are accomplishable in the field of pharmacokinetics and pharmaceutics. Work from the authors’ laboratory serves to demonstrate the dimension of possibilities. The report includes the modelling of the prostacyclin GPC receptor, a virtual screening approach for dopamine D₃ receptor antagonists, the generation of a CYP 2A5 model as well as a molecular rationale for understanding the effect of mutations on substrate specificity, and a theoretical study for prediction of drug miscibilities in isomalt.

Key Words Molecular dynamics · Molecular modelling · Pharmacophore · Receptor model · Virtual database screening