Results 81 to 90 of about 10,839 (246)

Interpretable PROTAC Degradation Prediction With Structure‐Informed Deep Ternary Attention Framework

Advanced Science, Volume 12, Issue 47, December 18, 2025.
PROTAC‐STAN, a structure‐informed deep learning framework is presented for interpretable PROTAC degradation prediction. By modeling molecular hierarchies and protein structures, and simulating ternary interactions via a novel attention network, PROTAC‐STAN achieves significant performance gains over baselines.
Zhenglu Chen, Chunbin Gu, Shuoyan Tan, Xiaorui Wang, Yuquan Li, Mutian He, Ruiqiang Lu, Shijia Sun, Chang‐Yu Hsieh, Xiaojun Yao, Huanxiang Liu, Pheng‐Ann Heng   +11 more
wiley   +1 more source

Interplay among electrostatic, dispersion and steric interactions: Spectroscopy and quantum chemical calculations of π-hydrogen bonded complexes [PDF]

, 2017
π-hydrogen bonding interactions are ubiquitous in both materials and biology. Despite their relatively weak nature great progress has been made in their investigation by experimental and theoretical methods, but this becomes significantly more ...
Abo-Riziq, Aguado, Ahnen, Arunan, Bachorz, Becke, Biedermann, Biswal, Boughton, Boys, Braun, Brown, Buchanan, Burley, Burns, Börnsen, Carney, Chandrasekaran, Columberg, Dauster, Desiraju, Desiraju, Dessent, Dian, Duan, Dunning, Frey, Fricke, Geng, Gengeliczki, Grimme, Grimme, Gráfová, Hager, Hager, Hampel, Hill, Hill, Hill, Hill, Hill, Hohenstein, Hughes, Hättig, Jaeqx, Janda, Jeziorski, Kendall, Knizia, Korona, Kumar, Kumar, Kumar, Lee, Levitt, León, Lu, Lu, Malone, Marchetti, Matsumoto, Meyer, Mitchell, Mons, Muzangwa, Ottiger, Parker, Pfaffen, Pfaffen, Pipek, Pitoňák, Platts, Pribble, Pulay, Reid, Rodham, Saggu, Saggu, Sarkhel, Schütz, Seo, Sinnokrot, Sinnokrot, Sinnokrot, Sirianni, Steiner, Steiner, Trachsel, Tsuzuki, Tsuzuki, Turney, Tóth, Wang, Weigend, Weigend, Werner, Worth, Yousaf, Řeha, Řezáč, Řezáč, Řezáč   +101 more
core   +1 more source

Synthetic Methods for Four‐Membered Carbocycles Bearing Emerging Fluorinated Motifs

Chemistry – An Asian Journal, Volume 20, Issue 23, December 2, 2025.
In this review, we provide an overview of four‐membered carbocycles with “emerging” fluorine‐containing motifs, including mono, di, and trifluoromethyl groups, sulfur‐ and other hetero atom‐linked substituents. Such molecular structures are well utilized as one of the recent trends in drug design. Recent progress of cyclobutane‐based polycyclic systems,
Hikaru Yanai, Shoki Hoshikawa, Kentaro Kawai, Takashi Matsumoto   +3 more
wiley   +1 more source

Crystal structure of N-[6-amino-5-(benzo[d]thiazol-2-yl)-3-cyano-4-methylsulfanyl-2-oxo-1,2-dihydropyridin-1-yl]-4-methylbenzenesulfonamide dimethylformamide monosolvate

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, C21H17N5O3S3·C3H7NO, the toluenesulfonamide ring and the combined ring system involving the pyridone and benzothiazole rings subtend an interplanar angle of 39.86 (4)°.
Rasha A. Azzam, Galal H. Elgemeie, Rasha E. Elsayed, Peter G. Jones   +3 more
doaj   +1 more source

Hydroxyl Groups on the B Ring of Flavonols Significantly Impact the Energy and Lipid Metabolism in Mice: A Biochemical and Gut Microbiota Approach

Food Chemistry International, Volume 1, Issue 4, Page 408-424, December 2025.
The number and position of hydroxyl groups on the B ring of flavonols led to differences in regulating energy metabolism in mice. ABSTRACT In this study, quercetin, myricetin, kaempferol, and morin were compared in context to their ameliorative effects on lipid disorders in high‐fat dietary mice.
Weizhi Zhong, Hui Wang, Mohamed A. Farag, Radwa H. El‐Akad, Jianbo Xiao   +4 more
wiley   +1 more source

Maternal urinary metabolic signatures of fetal growth and associated clinical and environmental factors in the INMA study [PDF]

, 2016
Background Maternal metabolism during pregnancy is a major determinant of the intra-uterine environment and fetal outcomes. Herein, we characterize the maternal urinary metabolome throughout pregnancy to identify maternal metabolic signatures of fetal ...
Coen, M, Ibarluzea, J, Lewis, M, Maitre, L, SantaMarina, L, Sunyer, J, Toledano, MB, Villanueva, CM, Vrijheid, M   +8 more
core   +6 more sources

Recent Advances in Ene Reactions with Carbon Enophiles

Advanced Synthesis &Catalysis, Volume 367, Issue 22, November 28, 2025.
Recent advances in the classical intra‐ and intermolecular ene nexus with carbon enophiles (alkenes, alkynes, arynes, and allenes) show a considerable increase in structural complexity and an enormous potential for functional applications in polymer science.
Thomas J. J. Müller
wiley   +1 more source

Nonlocal van der Waals density functional: The simpler the better [PDF]

, 2010
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input.
Lide D. R., Oleg A. Vydrov, Troy Van Voorhis   +2 more
core   +2 more sources

Effects of Isomorphous Substitution on Photophysical and Magnetic Properties of Complexes [Ln1‐xDyx(MeDPQ)2Cl3] (Ln = Y3+, Ho3+, and Er3+)

Chemistry – A European Journal, Volume 31, Issue 66, November 25, 2025.
We present the research on the coordination compounds [Ln(MeDPQ)2Cl3] with Dy3+, Ho3+, and Er3+ ions and the solid solutions [Ln1‐xDyx(MeDPQ)2Cl3] based on them. The investigated materials exhibited multifunctionality: they absorb light in the UV, visible, and NIR range; emit in the visible and NIR range; demonstrate weak magnetic interactions; and ...
Maksim A. Zhernakov, Yuriy G. Denisenko, Ruslan G. Batulin, Ildar.I. Mirzayanov, Elza D. Sultanova, Maxim S. Molokeev, Vladimir A. Burilov, Valery G. Shtyrlin, Klaus Müller‐Buschbaum   +8 more
wiley   +1 more source

Synthesis and Evaluation of Antitumor and Anti-Angiogenesis Activity of Pyrone- or Pyridone-Embedded Analogs of Cortistatin A

Marine Drugs
Simplified analogs of cortistatin A were synthesized and biologically evaluated to develop novel antitumor substances that target angiogenesis. To analyze the effect of substituents at positions corresponding to C-2 and/or C-4 of the A-ring, various ...
Yuri Fujimoto, Kanako Mizuno, Yuta Nakamura, Masayoshi Arai, Naoyuki Kotoku   +4 more
doaj   +1 more source