| Autor: |
Martin Stahl, Christoph A. Sotriffer, Hans-Joachim Böhm, Gerhard Klebe |
| Rok vydání: |
2003 |
| Předmět: |
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| Zdroj: |
Burger's Medicinal Chemistry and Drug Discovery |
| Popis: |
Docking is a computational procedure to investigate the binding between potential ligands and a macromolecular target whose 3D structure is known. Accordingly, it plays an essential role in structure-based drug design. Any automated docking program relies on a search algorithm to explore potential binding modes, and a scoring method that translates computationally determined protein–ligand interactions into approximate estimates of binding affinity. Accurate scoring is essential for both the determination of the correct binding geometry and the ranking of different ligands with respect to their putative affinity. This chapter provides an overview of the general strategies currently used to address the tasks of searching and scoring for the purpose of docking. In addition, the process of virtual screening is discussed as the major application of fast docking methods. In virtual screening, the goal is to detect active molecules in compound libraries to increase the hit rate in subsequent biological assays. Recent applications have demonstrated that this goal can be successfully met. Virtual screening by docking is thus a valuable tool in the modern drug discovery process, complementary to high-throughput screening and combinatorial chemistry technologies. Keywords: structure-based drug design; protein–ligand interactions; molecular recognition; binding affinity; computational methods |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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