Výsledky vyhledávání - "Dzvenymyra Yarish"

Advancing molecular graphs with descriptors for the prediction of chemical reaction yields

Autor: Dzvenymyra Yarish, Sofiya Garkot, Oleksandr O. Grygorenko, Dmytro S. Radchenko, Yurii S. Moroz, Oleksandr Gurbych

Publikováno v: Journal of computational chemistryREFERENCES. 44(2)

Chemical yield is the percentage of the reactants converted to the desired products. Chemists use predictive algorithms to select high-yielding reactions and score synthesis routes, saving time and reagents. This study suggests a novel graph neural n

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cf553c6068779310d6eef36a1b38429
https://pubmed.ncbi.nlm.nih.gov/36264601

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Toward efficient generation, correction, and properties control of unique drug-like structures

Autor: Maksym Druchok, Mykola Maksymenko, Oleksandr Gurbych, Dzvenymyra Yarish

Publikováno v: Journal of computational chemistryREFERENCES. 42(11)

Efficient design and screening of the novel molecules is a major challenge in drug and material design. This paper focuses on a multi-stage pipeline, in which several deep neural network models are combined to map discrete molecular representations i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e416f88e80007edffbb287cb98c3fb6
https://pubmed.ncbi.nlm.nih.gov/33583075

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Ensembling machine learning models to boost molecular affinity prediction

Autor: Maksym Druchok, Tymofii Yu. Nikolaienko, Oleksandr Gurbych, Dzvenymyra Yarish, Sofiya Garkot

Publikováno v: Computational Biology and Chemistry. 93:107529

This study unites six popular machine learning approaches to enhance the prediction of a molecular binding affinity between receptors (large protein molecules) and ligands (small organic molecules). Here we examine a scheme where affinity of ligands

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c045e5926d16a98e67b07438c6e31513
https://doi.org/10.1016/j.compbiolchem.2021.107529

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Towards Efficient Generation, Correction and Properties Control of Unique Drug-like Structures

Autor: Dzvenymyra Yarish, Mykola Maksymenko, Oleksandr Gurbych, Maksym Druchok

Efficient design and screening of the novel molecules is a major challenge in drug and material design. This report focuses on a multi-stage pipeline in which several deep neural network (DNN) models are combined to map discrete molecular representat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e30586191efc35f86fc1b35c9071f7c8
https://doi.org/10.26434/chemrxiv.9941858.v1

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