Zobrazeno 1 - 10
of 47
pro vyhledávání: '"Pavel G, Polishchuk"'
Autor:
Oleksandr Ogorodniichuk, Serhii Patrykei, Pavel G. Polishchuk, Myroslav Garazd, Roman Lesyk, Petr Džubák, Soňa Gurská, Marian Hajduch, Yulia Korobko
Publikováno v:
Synthetic Communications. 51:3237-3245
The synthesis and anticancer activity evaluation of new quinazoline alkaloids rutaecarpine and evodiamine semisynthetic derivatives and their molecular hybrids with lupinine moiety is described. Ne...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ca1d36d403a71ed1d28cd02727a8dab
https://doi.org/10.1080/00397911.2021.1919712
https://doi.org/10.1080/00397911.2021.1919712
Autor:
Aleksandra Nikonenko, Dmitry V. Zankov, R. I. Nugmanov, Alexandre Varnek, Pavel G. Polishchuk, Igor I. Baskin, Mariia Matveieva, Timur I. Madzhidov
Publikováno v:
Journal of chemical information and modeling. 61(10)
Modern QSAR approaches have wide practical applications in drug discovery for designing potentially bioactive molecules. If such models are based on the use of 2D descriptors, important information contained in the spatial structures of molecules is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7684132a20a20ba67b7e0de5541dffc
https://pubmed.ncbi.nlm.nih.gov/34554736
https://pubmed.ncbi.nlm.nih.gov/34554736
Publikováno v:
SYNLETT
SYNLETT, Georg Thieme Verlag, 2021, ⟨10.1055/a-1553-0427⟩
SYNLETT, Georg Thieme Verlag, 2021, ⟨10.1055/a-1553-0427⟩
Here, we report an application of the multi-instance learning approach to predictive modeling of enantioselectivity of chiral catalysts. Catalysts were represented by ensembles of conformations encoded by the pmapper physicochemical descriptors cap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69ea55b526b33badd35aa7b704d2a020
https://hal.archives-ouvertes.fr/hal-03371809
https://hal.archives-ouvertes.fr/hal-03371809
Autor:
Aleksandra Nikonenko, Pavel G. Polishchuk, Timur I. Madzhidov, Igor I. Baskin, Dmitry V. Zankov
Publikováno v:
Molecular informaticsReferences. 40(11)
The most widely used QSAR approaches are mainly based on 2D molecular representation which ignores stereoconfiguration and conformational flexibility of compounds. 3D QSAR uses a single conformer of each compound which is difficult to choose reasonab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e94afbbf60427f5d63ddd726feff835
https://pubmed.ncbi.nlm.nih.gov/34342944
https://pubmed.ncbi.nlm.nih.gov/34342944
Autor:
Vasily Nikolaevich Osipov, D. S. Khachatryan, O. V. Tinkov, Benjamin Yurevich Grigorev, Alexander Nikolaevich Balaev, Pavel G. Polishchuk, A. V. Kolotaev
Publikováno v:
Computer Research and Modeling. 11:911-930
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::52fc7f791d1eb33e755e54c5274c249b
https://doi.org/10.20537/2076-7633-2019-11-5-911-930
https://doi.org/10.20537/2076-7633-2019-11-5-911-930
Autor:
Tatyana A. Kabanova, Olga L. Krysko, A. Yu. Kornylov, A. A. Krysko, Pavel G. Polishchuk, Sergei A. Andronati, S. E. Sambursky
Publikováno v:
Reports of the National Academy of Sciences of Ukraine. 9:60-67
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::12565e036cb43ac34df4b7f9b950e8cd
https://doi.org/10.15407/dopovidi2019.09.060
https://doi.org/10.15407/dopovidi2019.09.060
Publikováno v:
Biomeditsinskaya Khimiya. 65:123-132
The effect of the structure of organic compounds on the acute toxicity upon oral injection in mice was studied using 2D simplex representation of the molecular structure and Random forest (RF) methods. Satisfactory quantitative structure-activity rel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f18261f6930e0278bcc05079dcbe121f
https://doi.org/10.18097/pbmc20196502123
https://doi.org/10.18097/pbmc20196502123
Autor:
Aleksandra Nikonenko, Alexandre Varnek, Timur I. Madzhidov, Pavel G. Polishchuk, DmitryV. Zankov, Mariia Matveieva, R. I. Nugmanov
Modern QSAR approaches have wide practical applications in drug discovery for screening potentially bioactive molecules before their experimental testing. Most models predicting the bioactivity of compounds are based on molecular descriptors derived
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ea8b4bfa78e6c0a79a9c398b54dce30
https://doi.org/10.26434/chemrxiv.13456277.v1
https://doi.org/10.26434/chemrxiv.13456277.v1
Autor:
Petr Džubák, Roman Lesyk, Marian Hajduch, Pavel G. Polishchuk, Anna Kryshchyshyn-Dylevych, Serhiy Holota, Ermin Schadich, Sona Gurska
Publikováno v:
Bioorganicmedicinal chemistry letters. 30(23)
The compounds from eight different thiazolidine and thiazole series were assessed as potential antileishmanial scaffolds. They were tested for antileishmanial activity against promastigotes of Leishmania major using in vitro primary screen and dose r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01fdc9dd8cdefe7b86932d7d3cdf2791
https://pubmed.ncbi.nlm.nih.gov/33091607
https://pubmed.ncbi.nlm.nih.gov/33091607
Autor:
Mariia Matveieva, V. Y. Grigorev, O. V. Tinkov, Pavel G. Polishchuk, Yuri B. Porozov, L. D. Grigoreva
Publikováno v:
Molecular informaticsReferences. 40(9)
Investigation of the influence of molecular structure of different organic compounds on acute toxicity towards Fathead minnow, Daphnia magna, and Tetrahymena pyriformis has been carried out using 2D simplex representation of molecular structure and t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc12a4ab575c6404bf978b7fbb329b03
https://pubmed.ncbi.nlm.nih.gov/33029954
https://pubmed.ncbi.nlm.nih.gov/33029954