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Docking and scoring in virtual screening for drug discovery: Methods and applications. Nat. Rev. Drug Discov. 3, 935-949

Department of Computer-Aided Drug Discovery, Albany Molecular Research, Inc., 21 Corporate Circle, Albany, New York 12212-5098, USA.
dressNature Reviews Drug Discovery (Impact Factor: 37.23). 12/2004; 3(11):935-49. DOI: 10.1038/nrd1549
Source: PubMed

ABSTRACT Computational approaches that 'dock' small molecules into the structures of macromolecular targets and 'score' their potential complementarity to binding sites are widely used in hit identification and lead optimization. Indeed, there are now a number of drugs whose development was heavily influenced by or based on structure-based design and screening strategies, such as HIV protease inhibitors. Nevertheless, there remain significant challenges in the application of these approaches, in particular in relation to current scoring schemes. Here, we review key concepts and specific features of small-molecule-protein docking methods, highlight selected applications and discuss recent advances that aim to address the acknowledged limitations of established approaches.

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    • "This literature confirms that phlorotannins are the main components of EC directly responsible for combating adverse pathologic processes. Docking can play an important role in the rational design of drugs (Kitchen et al., 2004). Given the biological and pharmaceutical significance of molecular docking, considerable efforts have been directed toward improving the methods used to predict docking. "
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    • "So this technique is useful for predicting both the strength and type of signal produced. It is frequently used to predict the binding orientation of small molecule drug candidates to their protein targets in order to in turn predict the affinity and activity of the small molecule (Kitchen et al., 2004). Hence docking plays an important role in the rational drugs design. "
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