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  <doc>
    <id>925</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
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    <completedDate>2006-06-15</completedDate>
    <publishedDate>2006-06-15</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">ConFlow? A new space-based Application for complete Conformational Analysis of Molecules</title>
    <abstract language="eng">Biochemical interactions are determined by the 3D-structure of the involved components - thus the identification of conformations is a key for many applications in rational drug design. {\sf ConFlow} is a new multilevel approach to conformational analysis with main focus on completeness in investigation of conformational space. In contrast to known conformational analysis, the starting point for design is a space-based description of conformational areas. A tight integration of sampling and analysis leads to an identification of conformational areas simultaneously during sampling. An incremental decomposition of high-dimensional conformational space is used to guide the analysis. A new concept for the description of conformations and their path connected components based on convex hulls and {\em Hypercubes}is developed. The first results of the {\sf ConFlow} application constitute a 'proof of concept' and are further more highly encouraging. In comparison to conventional industrial applications, {\sf ConFlow} achieves higher accuracy and a specified degree of completeness with comparable effort.</abstract>
    <identifier type="serial">06-31</identifier>
    <identifier type="opus3-id">925</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-9258</identifier>
    <author>Holger Meyer</author>
    <author>Sebastian Moll</author>
    <author>Frank Cordes</author>
    <author>Marcus Weber</author>
    <series>
      <title>ZIB-Report</title>
      <number>06-31</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>conformational-analysis in-silico-screening drug-design</value>
    </subject>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="92-08">Computational methods</collection>
    <collection role="msc" number="92C40">Biochemistry, molecular biology</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <collection role="persons" number="weber">Weber, Marcus</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/925/ZR-06-31.pdf</file>
    <file>https://opus4.kobv.de/opus4-zib/files/925/ZR-06-31.ps</file>
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