A novel scoring function for molecular docking
| Autor: | A. B. Aleksandrov, D. N. Tarasov, Andrey E. Muryshev, A. V. Butygin, O. Yu. Butygina, S. I. Nikitin |
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| Rok vydání: | 2004 |
| Předmět: |
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Molecular Computer science Molecular Conformation Computational biology Calorimetry Machine learning computer.software_genre Scoring functions for docking X-Ray Diffraction DOCK Drug Discovery Physical and Theoretical Chemistry Lead Finder Binding Sites business.industry Proteins Ligand (biochemistry) Small molecule Computer Science Applications Kinetics Protein–ligand docking Docking (molecular) Drug Design Artificial intelligence business computer |
| Zdroj: | Journal of computer-aided molecular design. 17(9) |
| ISSN: | 0920-654X |
| Popis: | We present a novel scoring function for docking of small molecules to protein binding sites. The scoring function is based on a combination of two main approaches used in the field, the empirical and knowledge-based approaches. To calibrate the scoring function we used an iterative procedure in which a ligand's position and its score were determined self-consistently at each iteration. The scoring function demonstrated superiority in prediction of ligand positions in docking tests against the commonly used Dock, FlexX and Gold docking programs. It also demonstrated good accuracy of binding affinity prediction for the docked ligands. |
| Databáze: | OpenAIRE |
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