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 group of non-basic ligands of serotonin receptor 5-HT7, derivatives of 2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)-N-phenylacetamide, with improved metabolic stability

2018/28/C/NZ7/00145

Keywords:

serotonin receptors non-basic ligands metabolic stability G protein-coupled receptors

Descriptors:

  • NZ7_14: Pharmacy, pharmacotherapy, pharmacology
  • NZ2_7: Bioinformatics
  • ST6_11: Machine learning, statistical data processing and applications using signal processing (e.g. speech, image, video)

Panel:

NZ7 - Diagnostic tools, therapies and public health: public health, epidemiology, environmental health risks and occupational medicine, medical ethics, drug discovery and therapies, pharmacology

Host institution :

Uniwersytet Jagielloński - Collegium Medicum, Collegium Medicum, Wydział Farmaceutyczny

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr Sabina Podlewska 

Number of co-investigators in the project: 2

Call: SONATINA 2 - announced on 2017-12-15

Amount awarded: 790 877 PLN

Project start date (Y-m-d): 2018-10-15

Project end date (Y-m-d): 2021-10-14

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Project description

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Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Information in the final report

  • Publication in academic press/journals (6)
  • Articles in post-conference publications (1)
  1. Compound activity prediction – how sure can we be about ML methods-based evaluation
    Authors:
    Sieradzki, I.; Leśniak, D.; Podlewska, S.
    Academic press:
    Molecules (rok: 2020, tom: 25, strony: 1452), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/molecules25061452 - link to the publication
  2. Development of new methods needs proper evaluation – benchmarking sets for machine learning experiments for class A GPCRs
    Authors:
    Leśniak, D.; Podlewska, S.; Jastrzębski, S.; Sieradzki, I.; Bojarski, A.J.; Tabor, J.
    Academic press:
    Journal of Chemical Information and Modeling (rok: 2019, tom: 59, strony: 4974-4992), Wydawca: American Chemical Society
    Status:
    Published
    DOI:
    10.1021/acs.jcim.9b00689 - link to the publication
  3. How can SHAP values help to shape metabolic stability of chemical compounds?
    Authors:
    Wojtuch, A.; Jankowski, R.; Podlewska, S.
    Academic press:
    Journal of Cheminformatics (rok: 2021, tom: 13, strony: 74), Wydawca: Springer Nature
    Status:
    Published
    DOI:
    10.1186/s13321-021-00542-y - link to the publication
  4. In silico and in vitro studies on interaction of novel non-imidazole histamine H3R antagonists with CYP3A4
    Authors:
    Podlewska, S.; Latacz, G.; Łażewska, D.; Kieć-Kononowicz, K.; Handzlik, J.
    Academic press:
    Bioorganic and Medicinal Chemistry Letters (rok: 2020, tom: 30, strony: 127147), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.bmcl.2020.127147 - link to the publication
  5. Low Basicity as a Characteristic for Atypical Ligands of Serotonin Receptor 5-HT2
    Authors:
    Podlewska, S..; Bugno, R.; Lacivita, E.; Leopoldo, M.; Bojarski, A.J.; Handzlik, J.
    Academic press:
    International Journal of Molecular Sciences (rok: 2021, tom: 22, strony: 1035), Wydawca: MDPI
    Status:
    Published
    DOI:
    10.3390/ijms22031035 - link to the publication
  6. Similar, or dissimilar, that is the question. How different are methods for comparison of compounds similarity?
    Authors:
    Rajda, K.; Podlewska, S.
    Academic press:
    Computational Biology and Chemistry (rok: 2020, tom: 88, strony: 107367), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.compbiolchem.2020 - link to the publication
  1. Low basicity as a characteristic for atypical serotonin receptor ligands
    Authors:
    Podlewska, S.; Lacivita, E.; Leopoldo, M.; Bojarski, A.J.; Handzlik, J.
    Conference:
    Third Ernest Meeting - Signal Transduction: From the genomic to the systems level, (rok: 2020, ), Wydawca: European Research Network on Signal Transduction (ERNEST) COST Action CA18133A
    Data:
    konferencja 2020-10-12-2020-10-14
    Status:
    Published

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