Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Development of a tool for automatic evaluation of complexes of ligands with serotonin receptors based on the application of machine learning methods.

2013/09/N/NZ2/01917

Keywords:

serotonin receptors docking machine learning fingerprints molecular descriptors

Descriptors:

  • NZ2_8: Computational biology
  • NZ2_7: Bioinformatics
  • ST1_18: Control theory and optimisation

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):

Sabina Podlewska 

Number of co-investigators in the project: 3

Call: PRELUDIUM 5 - announced on 2013-03-15

Amount awarded: 97 500 PLN

Project start date (Y-m-d): 2014-02-13

Project end date (Y-m-d): 2016-02-12

Project duration:: 24 months (the same as in the proposal)

Project status: Project settled

Information in the final report

  • Publication in academic press/journals (3)
  • Articles in post-conference publications (6)
  1. Extremely Randomized Machine Learning Methods for Compound Activity Prediction
    Authors:
    Wojciech M. Czarnecki, Sabina Podlewska, Andrzej J. Bojarski
    Academic press:
    Molecules (rok: 2015, tom: 20, strony: 20107-20117), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules201119679 - link to the publication
  2. Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods - a Case Study of Serotonin Receptors 5-HT6 and 5-HT7
    Authors:
    Sabina Smusz, Stefan Mordalski, Jagna Witek, Krzysztof Rataj, Rafał Kafel, Andrzej J. Bojarski
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2015, tom: 55, strony: 823-832), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/ci500564b - link to the publication
  3. Multiple conformational states in retrospective virtual screening - homology models vs. crystal structures. Beta-2 adrenergic receptor case study
    Authors:
    Jagna Witek, Stefan Mordalski, Sabina Smusz, Krzysztof Rataj, Andrzej J. Bojarski
    Academic press:
    Journal of Cheminformatics (rok: 2015, tom: 9, strony: 45300), Wydawca: Chemistry Central
    Status:
    Published
    DOI:
    10.1186/s13321-015-0062-x - link to the publication
  1. Structural interaction profiles combination as a method for optimization of its application in docking results analysis - beta-2 adrenergic receptor case study
    Authors:
    Sabina Smusz, Jagna Witek, Krzysztof Rataj, Stefan Mordalski, Andrzej J. Bojarski
    Conference:
    The GLISTEN Budapest 2014 Conference (rok: 2014, ), Wydawca: Research Centre for Natural Sciences Hungarian Academy of Sciences
    Data:
    konferencja 02-04 październik
    Status:
    Published
  2. Tools for in silico evaluation of cytochrome P450-mediated compounds metabolism
    Authors:
    Sabina Podlewska, Enza Lacivita, Marcello Leopoldo, Andrzej J. Bojarski
    Conference:
    V Meeting of the Paul Ehrlich MedChem Euro-PhD Network (rok: 2015, ), Wydawca: Polskie Towarzystwo Chemii Medycznej
    Data:
    konferencja 03-05 lipiec
    Status:
    Published
  3. Automatyczna ocena kompleksów ligand-receptor przy wykorzystaniu metod uczenia maszynowego
    Authors:
    Sabina Smusz
    Conference:
    Dokonania Naukowe Doktorantów (rok: 2014, ), Wydawca: CreativeTime
    Data:
    konferencja 12.04.2014
    Status:
    Published
  4. A machine learning-based protocol for docking results analysis
    Authors:
    Sabina Smusz, Stefan Mordalski, Jagna Witek, Krzysztof Rataj, Andrzej J. Bojarski
    Conference:
    The 10th International Conference on Chemical Structures (rok: 2014, ), Wydawca: CIC Division of the German Chemical Society
    Data:
    konferencja 01-05 czerwiec
    Status:
    Published
  5. Combination of structural interaction profiles as a method for optimization of its application in docking results analysis
    Authors:
    Jagna Witek, Sabina Smusz, Krzysztof Rataj, Stefan Mordalski, Andrzej J. Bojarski
    Conference:
    VI Konwersatorium Chemii Medycznej (rok: 2014, ), Wydawca: Uniwersytet Medyczny w Lublinie
    Data:
    konferencja 18-20 wrzesień
    Status:
    Published
  6. Narzędzia do oceny stabilności metabolicznej in silico
    Authors:
    Sabina Podlewska, Enza Lacivita, Marcello Leopoldo, Andrzej J. Bojarski
    Conference:
    V Konferencja Doktorantów Uniwersytetu Jagiellońskiego – Collegium Medicum (rok: 2015, ), Wydawca: Uniwersytet Jagielloński
    Data:
    konferencja 25-26 maj
    Status:
    Published

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