Presentation on theme: "Jürgen Sühnel Institute of Molecular Biotechnology, Jena Centre for Bioinformatics Jena / Germany Supplementary Material:"— Presentation transcript:
Jürgen Sühnel firstname.lastname@example.org Institute of Molecular Biotechnology, Jena Centre for Bioinformatics Jena / Germany Supplementary Material: http://www.imb-jena.de/www_bioc/3D/ 3D Structures of Biological Macromolecules Part 3 Drug Research and Design
Types and Features of Combinatorial Libraries ww.kubinyi.de
Virtual Screening: Select subsets of compounds for assay that are more likely to contain active hits than a sample chosen at random Time Scales: Docking of 1 compound 30 s (SGI R10000 processor) Docking of the 1.1 million data set6 days (64-processor SGI ORIGIN) Virtual Screening ACD-SC: Database from Molecular Design Ltd. Agonists: Known active compounds Docking of ligands to the estrogen receptor (nuclear hormone receptor)
Lipinski‘s „Rule of Five“ Compounds are likely to have a good absorption and permeation in biological systems and are thus more likely to be successful drug candidates if they meet the following criteria: 5 or fewer H-bond donors 10 or fewer H-bond acceptors Molecular weight less than or equal to 500 Calculated log P less than or equal to 5 „Compound classes that are substrates for biological transporters are exceptions to the rule“.