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IrCytoToxDB: a dataset of iridium(III) complexes cytotoxicities against various cell lines
Scientific data. 2024. Vol. 11. Article 870.
Krasnov L., Tatarin S., Daniil S., Bezzubov S.
Iridium(III) complexes nowadays became rising stars in various health-related applications. Thus, there is a necessity to assess cytotoxicity of the synthesized molecules against cancer/normal cell lines. In this report, we present a dataset of 2694 experimental cytotoxicity values of 803 iridium complexes against 127 different cell lines. We specify the experimental conditions and provide representation of the complexes molecules in machine-readable format. The dataset provides a starting point for exploration of new iridium-based cellular probes and opens new possibilities for predictions of toxicities and data-driven generation of new organometallic anticancer agents.
Chemical Papers 2026
Benzenoid hydrocarbons are structurally regular aromatic compounds, which makes them well suited for quantitative structure–property relationship (QSPR) studies. This study presents a QSPR analysis of nineteen benzenoid hydrocarbon species using degree-based topological co-indices. We developed a Python program to compute eleven degree-based topological co-indices from molecular graphs and evaluated their ability to explain variations in ...
Added: September 8, 2026
Gurina D., Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 2026
Вохминцев И. В., Вестник международных организаций: образование, наука, новая экономика 2026 Т. 21 № 2
The EAEU and the CSTO are Russia’s principal regional international organisations. Understanding, assessing, and analysing the foreign-policy positions of the countries that belong to them is a matter of the state’s national interests. This determines the purpose of the study: to identify the level and the form of cohesion in the voting of EAEU and ...
Added: September 7, 2026
Alshanskaia E., Portnova G., Liaukovich K. et al., Frontiers in Neuroscience 2024 Vol. 18
Added: September 7, 2026
Зуенко Д. О., Trofimova E., Хайдарова И., IEEE Access 2026 Vol. 14 P. 121339–121357
Oil spill segmentation in Synthetic Aperture Radar (SAR) images is limited by noisy annotations in publicly available datasets and by architectural choices that interact with label quality in opposing directions. First, we introduce a manually refined version of the Deep-SAR Oil Spill (SOS) dataset, in which 36.25% of masks are corrected for false positives, missed ...
Added: September 7, 2026
Неверов В. Д., Красавин А. В., Vagov A. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 113 P. 1–6
We develop a neural network approach to solve the self-consistent Bogoliubov-de Gennes equations in strongly disordered s-wave superconductors. The method accurately reproduces inhomogeneous gap distributions and generalizes to system sizes far larger than those used in training. It reduces computational scaling from O(N6 ) to O(N2), enabling quantitative analysis of percolation phenomena and the superconductor-insulator ...
Added: September 5, 2026
Sheshukova M., Durmus A., Khusainov M. et al., Statistics 2026 P. 1–25
In this paper, we consider the problem of Gaussian approximation for the online linear regression task. We derive the corresponding rates for the setting of a constant stepsize and study the explicit dependence of the convergence rate on the problem dimension d and quantities related to the design matrix. When the number of iterations n is known in advance, ...
Added: September 4, 2026
Proceedings of Machine Learning Research , 2026.
Added: September 4, 2026
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Khodadoust J., Kulikova S., Khodadoust F., Biomedical Signal Processing and Control 2027 Vol. 129 P. 111284–111284
Acute ischemic stroke (AIS) analysis from two-dimensional (2D) clinical imaging is hindered by uncontrolled slice tilt and geometric inconsistencies that violate the assumptions of pose-agnostic deep learning (DL) models. This paper proposes a unified geometry-aware, frequency-domain framework for tilted slice localization and ischemic stroke segmentation that explicitly decouples pose estimation from lesion analysis. The method ...
Added: September 2, 2026
IEEE, 2026.
On behalf of the Organizing Committee, it is my great pleasure to extend a warm
welcome to all participants of the Fourth International IEEE Conference on
Distributed Computing and High-Performance Computing (DCHPC 2026), held
in Tehran from May 10–11, 2026. This conference is jointly organized by the
School of Computer Science at the Institute for Research in Fundamental
Sciences (IPM) ...
Added: September 2, 2026
Avdoshin S.M., Patrushev K. A., Proceedings of the Institute for System Programming of the RAS 2026 No. 4 часть 2 P. 245–256
The cardinality-constrained Markowitz problem is NP-hard and traditionally solved with commercial MIQP solvers. Following the 2022 export restrictions that rendered both commercial MIQP software and cloud quantum platforms (IBM Quantum, D-Wave Leap) inaccessible from the Russian Federation, practitioners require open-source alternatives. This paper systematically compares three solver families for the discrete mean-variance problem: two open-source ...
Added: August 27, 2026
Zaikin A., Vlasenko D., Zakharov D. et al., Diagnostics 2026 Vol. 16 No. 17 P. 1–15
Background/Objectives: Synolitic graphs (SGs) were developed for task-based fMRI, where
edge weights encode the discriminative power of pairwise regional features; whether similar
information can be recovered from resting-state data was untested. We benchmarked
SGs for autism spectrum disorder (ASD) classification using the multisite ABIDE-I dataset
(871 subjects: 403 subjects with ASD, 468 typical controls; 17 sites; CC200 atlas). Methods:
Using ...
Added: August 27, 2026
Тула: Тульский государственный педагогический университет им. Л.Н. Толстого, 2025.
Сборник содержит материалы, представленные на XXIV Международной конференции «Алгебра, теория чисел, дискретная геометрия и многомасштабное моделирование: современные проблемы, приложения и проблемы истории», посвящённой 110-летию со дня рождения академика Юрия Владимировича Линника и 110-летию со дня рождения профессора Андрея Борисовича Шидловского и 80-летию со дня рождения профессора Геннадия Ивановича Архипова. Материалы конференции будут полезны научным работникам, ...
Added: August 27, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Eduard Sopin, Nazarin A., Begishev V. et al., IEEE Transactions on Vehicular Technology 2026 Vol. 75 No. 6 P. 10995–11007
Aimed at rate-greedy applications having extreme requirements for the data rate at the air interface, 5G New Radio (NR) systems may experience problems when the number of user equipment (UE) in the coverage of the cell increases due to limited capacity of the physical downlink control channel (PDCCH).The aim of this study is to explore ...
Added: August 26, 2026
Malikov D., Krasnov L., Kiseleva M. et al., Scientific data 2026 Vol. 13 Article 727
Solubility is a crucial property of organic compounds, impacting their potential applications in synthetic chemistry, materials science and drug design. Moreover, in technological processes mixtures of solvents are often utilized, making the solubility assessment more complicated. Predicting solubility values in mixtures of solvents from a molecular structure can help to address this issue, although a ...
Added: May 19, 2026
Derkacheva A., Sakirkina M., Kraev G. et al., /. 2026.
Comprehensive data on natural hazards and their consequences are crucial for effective for risk assessment, adaptation planning, and emergency response. However, many countries face challenges with fragmented, inconsistent, and inaccessible data, particularly regarding local-scale events. To address this data gap in Russia, we developed an end-to-end processing pipeline that scrapes news from various online sources, ...
Added: April 28, 2026
Донников Ю. Е., Юстицинформ, 2021.
Монография посвящена анализу правовых вопросов, возникающих при осуществлении деятельности в сфере создания и использования баз данных, а также распоряжения правами на них. Базы данных исследуются как объект авторского права и как объект смежных прав. Монография ориентирована на предпринимателей, осуществляющих деятельность в сфере создания и использования баз данных, практикующих юристов, представителей судейского и научного сообщества, студентов, ...
Added: April 5, 2026
Bezzubov S., Kiseleva M., Inorganic Chemistry 2026 Vol. 65 No. 1 P. 13–20
Here, we present a new reaction of common octahedral iridium(III) complexes, [Ir(C^N)2(acac)] (C^N is the cyclometalated ligand, acac is acetylacetonate) with iodine, resulting in the high-yield preparation of unique crystalline polymers, [Ir(C^N)2I3]n, in which the Ir(C^N)2+ fragments are linked by triiodide bridges. The solid polymers show good photo- and thermal stability up to 200 °C in ...
Added: February 17, 2026
Bezzubov S., Tatarin S., Kinzhalov M. et al., Inorganic Chemistry 2026 Vol. 65 No. 3 P. 1793–1800
A series of ESIPT-capable IrIII-(acyclic diaminocarbene species) (ESIPT = Excited-state intramolecular proton transfer) exhibiting strong photoluminescence properties is described. The emission profile is strongly influenced by the nature of the azaheterocyclic fragment in the diaminocarbene ligand: pyrazine-derived species display phosphorescence bands red-shifted by approximately 100 nm compared to their pyridine analogues. This redshift is attributed ...
Added: February 17, 2026
Tatarin S., Zhuravlev I., Minin M. et al., Inorganic Chemistry 2025 Vol. 64 No. 50 P. 24579–24593
To date, the design of stable panchromatic metal complexes simultaneously exhibiting reversible redox behavior remains a challenging endeavor, underscoring the need for new ligand platforms to expand their absorption spectrum. In this study, we report the synthesis and characterization of octahedral bis-cyclometalated iridium(III) complexes with redox-active o-semiquinone/o-iminosemiquinone ancillary ligands, which exhibit exceptional chemical stability and intense ...
Added: February 17, 2026
Sorokin P., Novikova V., Goshin M. E., Frontiers in Psychology 2025 Vol. 16 Article 1716164
Agency is a multidisciplinary concept denoting individual ability to initiate and carry out actions that transform one’s own life and social environment. Traditionally, in psychology, agency is viewed as an internal characteristic—a constellation of motives, attitudes, and cognitive schemas that drive human action. Studies of this sort focus on the desire to be active, the ...
Added: December 11, 2025
Krasnov L., Malikov D., Kiseleva M. et al., Scientific data 2025 Vol. 12 Article 1236
Solubility is one of the key properties of organic compounds that determines their applications in chemistry, materials science and pharmaceuticals. However, predicting solubility values in any solvent except water from a molecular structure still remains a challenging task in modern cheminformatics, not least due to the lack of large and diverse datasets. In this study, ...
Added: July 15, 2025