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Virtual screening : an alternative or complement to high throughput screening : proceedings of the Workshop 'New Approaches in Drug Design and Discovery', special topic 'Virtual Screening', SchloB Rauischholzhausen, Germany, March 15-18, 1999

Author: Gerhard Klebe
Publisher: Dordrecht [Netherlands] ; Boston : Kluwer Academic Publishers, ©2000.
Edition/Format:   eBook : Document : Conference publication : EnglishView all editions and formats
Summary:

As kind of status report on the maturity of virtual screening as a technique in drug design, the first workshop on new approaches in drug design and discovery was held in March 1999, at Schloss  Read more...

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Genre/Form: Electronic books
Additional Physical Format: Print version:
Virtual screening.
Dordrecht [Netherlands] ; Boston : Kluwer Academic Publishers, ©2000
(DLC) 00064704
Material Type: Conference publication, Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Gerhard Klebe
ISBN: 0306468832 9780306468834 9780792366331 0792366336
OCLC Number: 228042471
Description: 1 online resource (xi, 295 pages) : illustrations
Contents: Preface. Combination of molecular similarity measures using data fusion; C.M.R. Ginn, et al. Optimization of the drug-likeness of chemical libraries; J. Sadowski. Generating consistent sets of thermodynamic and structural data form analysis of protein-ligand interactions; T. Davies, et al. Multiple molecular superpositioning as an effective tool for virtual database screening; C. Lemmen, et al. A recursive algorithm for efficient combinatorial library docking; M. Rarey, T. Lengauer. Modifications of the scoring function in FlexX for virtual screening applications; M. Stahl. A knowledge-based scoring function for protein-ligand interactions: Probing the reference state; I. Muegge. Predicting binding modes, binding affinities and `hot spots' for protein-ligand complexes using a knowledge-based scoring function; H. Gohlke, et al. Hydrophobicity maps and docking of molecular fragments with solvation; N. Majeux, et al. Virtual screening with solvation and ligand-induced complementarity; V. Schnecke, L.A. Kuhn. Similarity versus docking in 3 D virtual screening; J. Mestres, R.M.A. Knegtel. Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach; T.J. Marrone, et al. In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes; H. Briem, U.F. Lessel. Computer-assisted synthesis and reaction planning in combinatorial chemistry; J. Gasteiger, et al. Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries; V.J. Gillet, O. Nicolotti.
Responsibility: edited by Gerhard Klebe.

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