Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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The influence of molecular fingerprint bit density on chemical pattern recognition effectiveness

2011/03/N/NZ2/02478

Keywords:

cheminformatics molecular fingerprints machine learning methods fingerprint bit density computer-aided drug design

Descriptors:

  • ST6_8: Computer graphics, image processing, computer vision, multimedia, computer games
  • ST1_18: Control theory and optimisation
  • NZ2_7: Bioinformatics

Panel:

NZ2 - Genetics, genomics: molecular genetics, genomics, proteomics, bioinformatics, systems biology, genetic epidemiology

Host institution :

Instytut Farmakologii PAN

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Rafał Kurczab 

Number of co-investigators in the project: 3

Call: PRELUDIUM 2 - announced on 2011-09-15

Amount awarded: 36 140 PLN

Project start date (Y-m-d): 2012-08-14

Project end date (Y-m-d): 2013-08-13

Project duration:: 12 months (the same as in the proposal)

Project status: Project settled

Information in the final report

  • Publication in academic press/journals (2)
  • Articles in post-conference publications (3)
  1. A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds
    Authors:
    Sabina Smusz, Rafał Kurczab, Andrzej J. Bojarski
    Academic press:
    Chemometrics and Intelligent Laboratory Systems (rok: 2013, tom: 128, strony: 89-100), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.chemolab.2013.08.003 - link to the publication
  2. The influence of the inactives subset generation on the performance of machine learning methods
    Authors:
    Sabina Smusz, Rafał Kurczab, Andrzej J. Bojarski
    Academic press:
    Journal of Cheminformatics (rok: 2013, tom: 0,220138888888889, strony: 45299), Wydawca: BioMed Central
    Status:
    Published
    DOI:
    10.1186/1758-2946-5-17 - link to the publication
  1. The insight on molecular fingerprint nature – how to enhance the virtual screening performance
    Authors:
    Sabina Smusz, Rafał Kurczab, Andrzej J. Bojarski
    Conference:
    8th Joint Meeting in Medicinal Chemistry (rok: 2013, ), Wydawca: Uniwersytet Medyczny w Lublinie
    Data:
    konferencja 30 czerwiec - 3 lipiec
    Status:
    Published
  2. The influence of training actives/inactives ratio on machine learning performance
    Authors:
    Rafał Kurczab, Sabina Smusz, Andrzej J. Bojarski
    Conference:
    8th German Conference on Chemoinformatics (rok: 2012, ), Wydawca: CIC division of the German Chemical Society (GDCh)
    Data:
    konferencja 11-13 listopad 2012
    Status:
    Published
    DOI:
    link to the publication
  3. The influence of hashed fingerprints density on the machine learning methods performance
    Authors:
    Sabina Smusz, Rafał Kurczab, Andrzej J. Bojarski
    Conference:
    8th German Conference on Chemoinformatics (rok: 2012, ), Wydawca: CIC division of the German Chemical Society (GDCh)
    Data:
    konferencja 11-13 listopad
    Status:
    Published
    DOI:
    link to the publication

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