Structrank: A new approach for ligand-based virtual Screening

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

  • Fabian Rathke
  • Katja Hansen
  • Ulf Brefeld
  • Klaus Robert Müller

Screening large libraries of chemical compounds against a biological target, typically a receptor or an enzyme, is a crucial step in the process of drug discovery. Virtual screening (VS) can be seen as a ranking problem which prefers as many actives as possible at the top of the ranking. As a standard, current Quantitative Structure-Activity Relationship (QSAR) models apply regression methods to predict the level of activity for each molecule and then sort them to establish the ranking. In this paper, we propose a top-k ranking algorithm (StructRank) based on Support Vector Machines to solve the early recognition problem directly. Empirically, we show that our ranking approach outperforms not only regression methods but another ranking approach recently proposed for QSAR ranking, RankSVM, in terms of actives found.

Original languageEnglish
JournalJournal of Chemical Information and Modeling
Volume51
Issue number1
Pages (from-to)83-92
Number of pages10
ISSN1549-9596
DOIs
Publication statusPublished - 24.01.2011
Externally publishedYes

    Research areas

  • Informatics - Biological targets, Drug discovery, New approaches, Quantitative structure-activity relationships, Ranking algorithm, Ranking approach, Ranking problems, Regression method, Virtual Screening
  • Business informatics

DOI

Recently viewed

Publications

  1. A dynamic account of self-efficacy in entrepreneurship
  2. Housing, financialization, and migration in the current global crisis
  3. (S)training experiences
  4. The magnitude of correlation between deadlift 1RM and jumping performance is sports dependent
  5. The Role of Assessment and Quality Management in Transformations towards Sustainable Development
  6. Amplifying actions for food system transformation: insights from the Stockholm region
  7. Balanced Scorecard implementations – The case of a city hall
  8. This way, please
  9. Microstructural development in tension and compression creep of magnesium alloy AE42
  10. Impact of anthropogenic input on physicochemical parameters and trace metals in marine surface sediments of Bay of Bengal off Chennai, India
  11. Douglas-fir seedlings exhibit metabolic responses to increased temperature and atmospheric drought
  12. Stochastic environmental policy, risk-taking, and growth
  13. Functional complementarity and specialisation
  14. Approaching the other
  15. Model choice and size distribution: a Bayequentist approach
  16. NFDI4DS Gateway and Portal
  17. Field measurement of ammonia emissions after nitrogen fertilization-A comparison between micrometeorological and chamber methods
  18. Multifractality of overlapping non-uniform self-similar measures
  19. Efficacy of an Internet-based problem-solving training for teachers
  20. Values-based barriers and good practices in sustainability-oriented innovation management
  21. Spatial distribution of polyfluoroalkyl compounds in seawater of the German Bight
  22. A holistic approach to studying social-ecological systems and its application to Southern Transylvania
  23. § 29
  24. Transculturality in Top Model
  25. Efficiency of rational learning with private information
  26. Bemächtigung, Entnaturalisierung oder Renaturierung?
  27. Judicial Ethics for a Global Judiciary – How Judicial Networks Create their own Codes of Conduct
  28. Jochen Werner: Aki Kaurismäki
  29. Heaven and Earth – Cloud and Territory in the Internet
  30. Patterns and hotspots of carabid beetle diversity in the Palaearctic – insights from a hyperdiverse invertebrate taxon
  31. Akteure, Berater und Beobachter, oder: wie kommt Strategie in die Politik?
  32. Parketto
  33. Article 28 Relationship with Existing International Conventions
  34. Contribution and Indemnification Among Joint Torteasors in Multi-State Conflict Cases
  35. Orte der Nicht-Orte
  36. Changes in phenology and abundance of suction-trapped Diptera from a farmland site in the UK over four decades
  37. Being A.N.Other
  38. AFM imaging and nanoindentation of polymer of intrinsic microporosity PIM-1
  39. The Human Release Hypothesis for biological invasions
  40. Thinking Inclusive Science Education from two Perspectives
  41. Springback compensation by superposition of stress in air bending
  42. On Knowing Too Much
  43. Influence of cerium on stress corrosion cracking in AZ91D
  44. Werte- und Wertewandelforschung