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Recent Advances in Docking and Scoring

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This review is focused on recent advances and new aspects in the field of molecular docking and scoring, and it covers multiple applications and case studies. Basic requirements and different algorithms for docking are briefly discussed. Moreover, parameters that influence docking results, combination of different docking algorithms and scoring functions, performance of scoring functions, docking using homology models, and ligand and protein flexibility are examined to give an overview of the state-of-the-art methods and a survey of innovative approaches in molecular docking and scoring. Regarding the enormous amount of literature in this field we restrict ourselves on an overview of several important advances in docking and scoring techniques published within the last two years, i.e. we considered publications ranging from 2002 to 2004.
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Keywords: docking algorithm; high-throughput screening; homology modelling; molecular docking; scoring functions; tautomerism; virtual screening

Document Type: Review Article

Affiliations: Institute of Pharmacy, Department of Pharmaceutical Chemistry, Innrain 52, University of Innsbruck, A-6020 Innsbruck, Austria.

Publication date: January 1, 2005

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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