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Molecular structure

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

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

Zahra Ahmadi, Jamshid Pirgazi, Ali Ghanbari Sorkhi

Constitutive relationship between pore-permeability and molecular structure of bituminous coal based on the Kozeny-Carman equation

Mingkun Pang, Tianyu Zhang, [ ... ], Hongyu Pan

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

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

Masoud Amiri, Oliya Zare

Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation

Fuming Liu, Aoyun Qi

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

Yehong Han, Lin Du

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

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

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

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

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

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

Peng Ge, Tan Liu, [ ... ], Yanqing Wu

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

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, [ ... ], Mustafa Yildirim

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