Zobrazeno 1 - 10
of 246
pro vyhledávání: '"Igor V Tetko"'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-20 (2024)
Abstract Stakeholders of machine learning models desire explainable artificial intelligence (XAI) to produce human-understandable and consistent interpretations. In computational toxicity, augmentation of text-based molecular representations has been
Externí odkaz:
https://doaj.org/article/43fa43e4986f442aac4b60eb86525143
This open Access book constitutes the refereed proceedings of the First International Workshop on AI in Drug Discovery, AIDD 2024, held as a part of the 33rd International Conference on Artificial Neural Networks, ICANN 2024, in Lugano, Switzerla
Autor:
Stefan Brandmaier, Igor V Tetko
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 7, Iss 9 (2013)
The quality criteria for experimental design approaches in chemoinformatics are numerous. Not only the error performance of a model resulting from the selected compounds is of importance, but also reliability, consistency, stability and robustness ag
Externí odkaz:
https://doaj.org/article/85e2f0b165e645c0825afdf01293cefa
Autor:
Igor V Tetko, Georg Haberer, Stephen Rudd, Blake C Meyers, Hans-Werner Mewes, Klaus F. X Mayer
Publikováno v:
PLoS Computational Biology, Vol 2, Iss 6 (2006)
Externí odkaz:
https://doaj.org/article/32fbf108d113467ca1dd78a12edfd50f
Publikováno v:
PLoS Computational Biology, Vol 2, Iss 3, p e21 (2006)
Scaffold/matrix attachment regions (S/MARs) are essential for structural organization of the chromatin within the nucleus and serve as anchors of chromatin loop domains. A significant fraction of genes in Arabidopsis thaliana contains intragenic S/MA
Externí odkaz:
https://doaj.org/article/f68cc273e42042debfd3449e4662b53d
Publikováno v:
SLAS Discovery, Vol 29, Iss 2, Pp 100144- (2024)
The EUOS/SLAS challenge aimed to facilitate the development of reliable algorithms to predict the aqueous solubility of small molecules using experimental data from 100 K compounds. In total, hundred teams took part in the challenge to predict low, m
Externí odkaz:
https://doaj.org/article/ce577aae0e0c444e8a2ca4d019dd520f
Publikováno v:
Chemical research in toxicology. 35(8)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a51fb27736801990b16e9d7a68d5078a
https://pubmed.ncbi.nlm.nih.gov/35965447
https://pubmed.ncbi.nlm.nih.gov/35965447
Publikováno v:
Chemical Research in Toxicology. 34:171-175
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::872e42c7dc70b3fb3f8d7d032d0f148f
https://doi.org/10.1021/acs.chemrestox.1c00032
https://doi.org/10.1021/acs.chemrestox.1c00032
Autor:
Ekaterina L. Ratkova, Igor V. Tetko, Michael Sattler, Grzegorz Dubin, Valeria Napolitano, Roberto Fino, Maciej Dawidowski, Grzegorz M. Popowicz, Michael Sebastian Ostertag
Publikováno v:
Chem. Commun. 56, 4360-4363 (2020)
Chemical Communications
Chemical Communications
We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40869e66bf8d308bf2c99b2ca1f76db3
https://doi.org/10.1039/c9cc07714f
https://doi.org/10.1039/c9cc07714f
Theoretical and Experimental Studies of Phosphonium Ionic Liquids as Potential Antibacterials of MDR
Autor:
Larysa O, Metelytsia, Diana M, Hodyna, Ivan V, Semenyuta, Vasyl V, Kovalishyn, Sergiy P, Rogalsky, Kateryna Yu, Derevianko, Volodymyr S, Brovarets, Igor V, Tetko
Publikováno v:
Antibiotics (Basel, Switzerland). 11(4)
A previously developed model to predict antibacterial activity of ionic liquids against a resistant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d41da3c9a6e8d66aa8e18a3b0ba1d01c
https://pubmed.ncbi.nlm.nih.gov/35453241
https://pubmed.ncbi.nlm.nih.gov/35453241