Computational methods for molecular docking
- BASF AG, Ludwigshafen (Germany)
This tutorial was one of eight tutorials selected to be presented at the Third International Conference on Intelligent Systems for Molecular Biology which was held in the United Kingdom from July 16 to 19, 1995. Recently, it has been demonstrated that the knowledge of the three-dimensional structure of the protein can be used to derive new protein ligands with improved binding properties. This tutorial focuses on the following questions: What is its binding affinity toward a particular receptor? What are putative conformations of a ligand at the binding site? What are the similarities of different ligands in terms of their recognition capabilities? Where and in which orientation will a ligand bind to the active site? How is a new putative protein ligand selected? An overview is presented of the algorithms which are presently used to handle and predict protein-ligand interactions and to dock small molecule ligands into proteins.
- Research Organization:
- Stanford Univ., CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- FG03-95ER62031
- OSTI ID:
- 373866
- Report Number(s):
- CONF-9507246-1; ON: DE96014304; TRN: AHC29619%%49
- Resource Relation:
- Conference: Intelligent Systems for Molecular Biology (ISMB) conference, Cambridge (United Kingdom), 16-19 Jul 1995; Other Information: PBD: [1995]
- Country of Publication:
- United States
- Language:
- English
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