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Molecular structure

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

Masoud Amiri, Oliya Zare

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, [ ... ], Jun Jia

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

Siyi Ding, Yefan Yang, [ ... ], Christopher W.K. Chow

Tracing low-level structures in cryo-electron tomography

Pelayo Alvarez Brecht, Francisco Aguilar-Martínez, [ ... ], Antonio Martinez-Sanchez

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

Kai Li, Qi Han, [ ... ], Shuai Wang

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

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

Zhiyu Wang, Qiang Pei, [ ... ], Shaoqi Kong

Plant-recycling of waste tyre rubber into asphalt binder for sustainability: Insight into physicochemical behavior during terminal production

Hongwei Zhang, Xiaoxing Zhang, Haifeng Wang, Xiong Xu

MG-DIFF: A novel molecular graph diffusion model for molecular generation and optimization

Xiaochen Zhang, Shuangxi Wang, Ying Fang, Qiankun Zhang

Information-theoretic multi-scale geometric pre-training for enhanced molecular property prediction

Xiaoyu Hu, Xiuyuan Zhao, Jiyuan Wang, Yongbin Yang

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, [ ... ], Ana Heloneida de Araujo Morais

KG-MACNF: A nonlinear cross-modal fusion model for predicting drug-target interactions via multi-relational embedding and fine-grained structure

Yihan Feng, Xixin Yang, [ ... ], Qi Cheng

The crystal structure of Thermus thermophilus UMP kinase complexed with a phosphoryl group acceptor and donor

Kenji Fukui, Anzu Nishiwaki, [ ... ], Ryoji Masui

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