Showing 1 - 19 results of 19 for search 'COMPUTER PROGRAMMING', query time: 0.71s Refine Results
  1. 1
    Computational method for the identification of third generation activity cliffs
    by Dagmar Stumpfe, Huabin Hu, Jürgen Bajorath
    Published 2020-01-01
    Subjects: “...Computational analysis...”
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    Article
  2. 2
    Computational Method for Quantitative Comparison of Activity Landscapes on the Basis of Image Data
    by Javed Iqbal, Martin Vogt, Jürgen Bajorath
    Published 2020-08-01
    “... it possible to computationally compare 3D ALs and quantify topological differences reflecting varying SAR...”
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    Article
  3. 3
    Data set of activity cliffs with single-atom modification and associated X-ray structure information for medicinal and computational chemistry applications
    by Huabin Hu, Jürgen Bajorath
    Published 2020-12-01
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    Article
  4. 4
    Matched molecular pair-based data sets for computer-aided medicinal chemistry [v2; ref status: indexed, http://f1000r.es/309]
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    Article
  5. 5
    Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry [v1; ref status: indexed, http://f1000r.es/5ir]
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    Article
  6. 6
    Matched molecular pair-based data sets for computer-aided medicinal chemistry [v1; ref status: indexed, http://f1000r.es/2w9]
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    Article
  7. 7
    Identifying Promiscuous Compounds with Activity against Different Target Classes
    Subjects: “...computational analysis...”
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    Article
  8. 8
    EXPLORING COMPOUND PROMISCUITY PATTERNS AND MULTI-TARGET ACTIVITY SPACES
    by Ye Hu, Disha Gupta-Ostermann, Jürgen Bajorath
    Published 2014-01-01
    “...Computational and Structural Biotechnology Journal...”
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    Article
  9. 9
    Exploring differential evolution for inverse QSAR analysis [version 2; referees: 3 approved]
    by Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
    Published 2017-09-01
    “... for coordinate optimization, termed differential evolution (DE), that originated from computer science...”
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    Article
  10. 10
    Exploring differential evolution for inverse QSAR analysis [version 1; referees: 2 approved]
    by Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
    Published 2017-07-01
    “... for coordinate optimization, termed differential evolution (DE), that originated from computer science...”
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    Article
  11. 11
    Rationality over fashion and hype in drug design [version 1; peer review: 2 approved]
    “... scientists and students and may lead to uncritical or inappropriate applications of computational approaches...”
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    Article
  12. 12
    AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series [version 1; referees: 2 approved]
    by Ye Hu, Bijun Zhang, Martin Vogt, Jürgen Bajorath
    Published 2015-10-01
    “...AnalogExplorer is a computational methodology for the extraction and organization of series...”
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    Article
  13. 13
    Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer [v1; ref status: indexed, http://f1000r.es/32j]
    by Ye Hu, Jürgen Bajorath
    Published 2014-03-01
    “...In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data...”
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    Article
  14. 14
    The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v1; ref status: indexed, http://f1000r.es/3gh]
    by Disha Gupta-Ostermann, Jürgen Bajorath
    Published 2014-05-01
    “... different types of applications and provide an example for the evolution of a computational methodology...”
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    Article
  15. 15
    The ‘SAR Matrix’ method and its extensions for applications in medicinal chemistry and chemogenomics [v2; ref status: indexed, http://f1000r.es/3rg]
    by Disha Gupta-Ostermann, Jürgen Bajorath
    Published 2014-06-01
    “... different types of applications and provide an example for the evolution of a computational methodology...”
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    Article
  16. 16
    Monitoring drug promiscuity over time [v2; ref status: indexed, http://f1000r.es/4oa]
    by Ye Hu, Jürgen Bajorath
    Published 2014-11-01
    “.... Experimentally, promiscuity can be studied by profiling of compounds on arrays of targets. Computationally...”
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    Article
  17. 17
    Monitoring drug promiscuity over time [v1; ref status: indexed, http://f1000r.es/4bh]
    by Ye Hu, Jürgen Bajorath
    Published 2014-09-01
    “.... Experimentally, promiscuity can be studied by profiling of compounds on arrays of targets. Computationally...”
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    Article
  18. 18
    Biological Activity Profiles of Multitarget Ligands from X-ray Structures
    by Christian Feldmann, Jürgen Bajorath
    Published 2020-02-01
    “... stimulating topic for exploratory research. Computationally, compound promiscuity can be estimated through...”
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    Article
  19. 19
    X-ray Structure-Based Chemoinformatic Analysis Identifies Promiscuous Ligands Binding to Proteins from Different Classes with Varying Shapes
    by Christian Feldmann, Jürgen Bajorath
    Published 2020-05-01
    “...-scale computational investigation was carried out that combined the analysis of complex X-ray structures...”
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    Article
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