title: [Medicine from the computer].
abstract: Small molecules can have a significant effect on human metabolic processes. Computational drug design aims at constructing specialized small molecules that selectively and efficiently address specific proteins. The basic ideas of computational molecular design are presented and it will be shown how a virtual protein can be computer designed. This virtual protein can be used to predict the binding affinity of given small molecules without having to synthesize them in a laboratory. Modern computational drug design goes far beyond the lock and key principle. Possible future developments are discussed and a current successful example of computational drug design in the field of painkiller medication is demonstrated.
authors.affiliation: Computational Molecular Design, Zuse Institute Berlin, Takustr. 7, 14195, Berlin, Deutschland.
authors.forename: K
authors.initials: K
authors.lastname: Andrae
authors.forename: V
authors.initials: V
authors.lastname: Durmaz
authors.forename: K
authors.initials: K
authors.lastname: Fackeldey
authors.forename: O
authors.initials: O
authors.lastname: Scharkoi
authors.forename: M
authors.initials: M
authors.lastname: Weber
mesh_terms: D000700:Analgesics / Q000009:adverse effects / Q000138:chemical synthesis* / Q000378:metabolism; D000701:Analgesics, Opioid / Q000009:adverse effects / Q000138:chemical synthesis / Q000378:metabolism; D019295:Computational Biology / Q000379:methods* / Q000639:trends; D003198:Computer Simulation; D017076:Computer-Aided Design; D004337:Drug Carriers; D015195:Drug Design; D019277:Entropy; D005544:Forecasting; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D053758:Nanoparticles; D036103:Nanotechnology / Q000379:methods / Q000639:trends; D011485:Protein Binding; D011957:Receptors, Opioid / Q000187:drug effects; D014584:User-Computer Interface
chemical_list: D000700:Analgesics; D000701:Analgesics, Opioid; D004337:Drug Carriers; D011957:Receptors, Opioid
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