Using novel click chemistry algorithm to design D3R inhibitors as blood–brain barrier permeants

Two new supramolecular halometalate hybrid complexes, (H2bpen){[MCl5](I2)} (M = Sb(III) (1) and Bi(III) (2); bpen – 1,2-Bis(4-pyridyl)ethylene, have been prepared. Despite very close similarity of the nature of cations, they reveal significant structural difference from the (H2bpe){[MCl5](I2)} (bpe – 1,2-bis(4-pyridil)ethane) reported earlier. We discuss these features, along with thermal stability, optical properties as well as Raman spectra ...

Добавлено: 2 сентября 2026 г.

Monometallic Ln3+ and heterometallic Ln3+–Cd2+ complexes based on pentafluorophenylacetic acid: efficient control of dimension and luminescent properties

Белоусов Ю. А., Кискин М. А., Сидорук А. В. и др., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580

Добавлено: 26 августа 2026 г.

Understanding the electric double layer at electrode–electrolyte interfaces, Part III: crystallographic-face dependence of silver capacitance in aqueous NaF solutions

Мазур Д. А., Petr E. Brandyshev, Doronin S. и др., Electrochimica Acta 2026 Vol. 577 Article 149729

Добавлено: 20 августа 2026 г.

Hall effect in electrolyte solutions: Self-consistent Debye–Hückel–Onsager theory

Будков Ю. А., Каликин Н. Н., Journal of Chemical Physics 2026 Vol. 165 Article 064506

Добавлено: 12 августа 2026 г.

Charge-controlled binding, alloy synergy, and the copper anomaly in Au–Ag–Cu dimers to clusters: DFT-derived design rules for targeted drug delivery

Obijiofor O., Alexander S. Novikov, New Journal of Chemistry 2026 Vol. 50 No. 33 P. 13931–13957

Добавлено: 12 августа 2026 г.

Late-phase strategies to overcome limitations of PD-1/PD-L1 therapy: a clinical development trajectory through 2030

Elena A. Andresyuk, Natalya O. Porozova, Londaridze G. и др., Frontiers in Oncology 2026 Vol. 16 Article 1875861

Добавлено: 31 июля 2026 г.

Surface-sulfonated Al₂O₃, CeO₂, and TiO₂ as functional fillers for Nafion-type gel polymer electrolytes for lithium metal batteries

Voropaeva D., S. Novikova, I. Stenina и др., Solid State Ionics 2026 Vol. 445 Article 117288

Добавлено: 30 июля 2026 г.

Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants

Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104

Добавлено: 22 июля 2026 г.

WSI-GT: Pseudo-Label Guided Graph Transformer for Whole-Slide Histology

Sun Z., Khvostikov A., Krylov A. и др., Machine Learning and Knowledge Extraction 2026 Vol. 8 No. 1 Article 8

Whole-slide histology images (WSIs) can exceed 100 k × 100 k pixels, making direct pixel-level segmentation infeasible and requiring patch-level classification as a practical alternative for downstream WSI segmentation. However, most approaches either treat patches independently, ignoring spatial and biological context, or rely on deep graph models prone to oversmoothing and loss of local tissue ...

Добавлено: 16 июля 2026 г.

Phase-1 study of vamotinib (PF-114), a 3rd generation BCR::ABL1 tyrosine kinase-inhibitor, in chronic myeloid leukaemia

Turkina A., Vinogradova O., Lomaia E. и др., Annals of Hematology 2025 Vol. 104 P. 2707–2715

Добавлено: 16 июля 2026 г.

Is blood-brain barrier a probable mediator of noninvasive brain stimulation effects on Alzheimer’s disease?

Petrovskaya A., Tverskoi A., Medvedeva A. и др., Communications Biology 2023 No. 6 Article 416

Добавлено: 1 декабря 2023 г.

A New Class of Uracil–DNA Glycosylase Inhibitors Active against Human and Vaccinia Virus Enzyme

Grin I., Mechetin G., Kasymov R. и др., Molecules 2021 Vol. 26 No. 21 Article 6668

Добавлено: 24 ноября 2021 г.

The role of human in the loop: lessons from D3R challenge 4

Stroganov O., Novikov, FN, Medvedev, MG и др., Journal of Computer-Aided Molecular Design 2020 Vol. 34 No. 2 P. 121–130

The rapid development of new machine learning techniques led to significant progress in the area of computer-aided drug design. However, despite the enormous predictive power of new methods, they lack explainability and are often used as black boxes. The most important decisions in drug discovery are still made by human experts who rely on intuitions ...

Добавлено: 15 октября 2020 г.

Automated solid-phase click synthesis of oligonucleotide conjugates: from small molecules to diverse N-acetylgalactosamine clusters

Vladimir A. Korshun, Bioconjugate Chemistry 2017 Vol. 28 No. 10 P. 2599–2607

Добавлено: 8 ноября 2019 г.

Identification of Novel Antibacterials Using Machine Learning Techniques

Иваненков Я., Жаворонков А., Ямиданов Р. и др., Frontiers in Pharmacology 2019 Vol. 10 No. 913 P. 1–15

Добавлено: 1 октября 2019 г.

Reciprocal humoral regulation of endocrine noradrenaline sources in perinatal development of rats

Nikishina Y. O., Murtazina A. R., Sapronova A. Y. и др., Russian Journal of Developmental Biology 2016 Vol. 47 No. 5 P. 260–268

The goal of the present study was to verify our hypothesis of humoral interaction between the norepinephrine secreting organs in the perinatal period of ontogenesis that is aimed at the sustaining of physiologically active concentration of norepinephrine in blood. The objects of the study were the transitory organs, such as brain, organ of Zuckerkandl, and ...

Добавлено: 22 ноября 2016 г.