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Molecular structure

Comprehensive quantum chemical analysis, vibrational spectroscopy, molecular docking, ADMET, and in vitro validation studies of hydroxychloroquine-MRGPRX2 complex in IDH-wildtype glioblastoma

Aliye Demet Demirag, Rahmi Atil Aksoy, Gizem Akman, Vildan Kaya, Mustafa Yildirim

published 21 May 2026

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Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, Yang Xu, Qiuqi Chen, Yuhang Zhou, Xin Tang

published 12 May 2026

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Molecular signature evolution of coal-derived dissolved organic matter under geothermal conditions: FT-ICR MS and machine learning

Peng Ge, Tan Liu, Dong Dong, Zepeng Wan, Yanqing Wu

published 08 May 2026

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Multi-task gradient boosting with multi-modal molecular representations for simultaneous prediction of drug clearance and volume of distribution

Gyu-Seong Lee, Hyeong-Gyu Choi, Dae-Keun Park, Hyo Young Kim

published 29 Apr 2026

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MoGraphDRP: Multi-omics and graph fusion with bilinear attention for predicting drug sensitivity

Zahra Ahmadi, Jamshid Pirgazi, Ali Ghanbari Sorkhi

published 06 Mar 2026

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CMCL-DDI: Pharmacophore-aware cross-view contrastive learning for drug-drug interaction prediction

Yehong Han, Lin Du

published 23 Feb 2026

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Graph former-CL: A novel graph transformer with contrastive learning framework for enhanced drug-drug interaction prediction

Masoud Amiri, Oliya Zare

published 30 Jan 2026

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Global profiling of α-glucosidase inhibitors from Citri Reticulatae Pericarpium based on affinity ultrafiltration screening coupled with UPLC-ESI-Orbitrap-MS method

Hongping Wang, Qiong Yin, Zhaozhou Lin, Quantao Ma, Zhaohua Zhang, Jun Jia

published 13 Jan 2026

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Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm

Siyi Ding, Yefan Yang, Ting Tan, Qunshan Wei, Zhemin Shen, Qiong Liu, Xinshan Song, Yuhui Wang, Charles Nzila, Christopher W.K. Chow

published 15 Dec 2025

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Tracing low-level structures in cryo-electron tomography

Pelayo Alvarez Brecht, Francisco Aguilar-Martínez, Christian Biertümpfel, Irene Diaz, Naoko Mizuno, Antonio Martinez-Sanchez

published 12 Dec 2025

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Optimizing glycine concentration to enhance gibbsite-catalyzed abiotic humification of catechol and glucose

Kai Li, Qi Han, Jingjing Wang, Donghui Dai, Haoyu Gao, Jingwei Gao, Mingshuo Wang, Haihang Sun, Shuai Wang

published 18 Nov 2025

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Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim, Morteza Mehrdad, Davood Gheidari, Nazanin Zahra Gheidari

published 13 Nov 2025

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Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, Kunjie Li, Zhonghui Wang, Xiaodong Huo, Yongwei Wang, Yanfang Li, Shaoqi Kong

published 12 Nov 2025

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