Results 11 to 20 of about 380,132 (123)

Graph neural networks for molecular and materials representation

Journal of Materials Informatics, 2023
Material molecular representation (MMR) plays an important role in material property or chemical reaction prediction. However, traditional expert-designed MMR methods face challenges in dealing with high dimensionality and heterogeneity of material data,
Xing Wu, Hongye Wang, Yifei Gong, Dong Fan, Peng Ding, Q. Li, Quan Qian   +6 more
semanticscholar   +1 more source

Molecule-Morphology Contrastive Pretraining for Transferable Molecular Representation [PDF]

bioRxiv, 2023
Image-based profiling techniques have become increasingly popular over the past decade for their applications in target identification, mechanism-of-action inference, and assay development.
Cuong Q. Nguyen, Dante A. Pertusi, K. Branson   +2 more
semanticscholar   +1 more source

Identification of chemical components and rat serum metabolites in Danggui Buxue decoction based on UPLC-Q-TOF-MS, the UNIFI platform and molecular networks

RSC Advances, 2023
Danggui Buxue Decoction (DBD), consisting of Astragalus membranaceus (Fisch.) Bge. var. mongholicus (Bge.) Hsiao (Huangqi, HQ) and Angelica sinensis (Oliv.) Diels (Danggui, DG), is a traditional Chinese medicine (TCM) formula with the function of ...
Yan-Yan Lv, Xike Xu, Jishun Yang, Yuan Gao, Jiayun Xin, Wei Chen, Li Zhang, Jiali Li, Jie Wang, Yan-ping Wei, Xintong Wei, Jixiang He, Xianpeng Zu   +12 more
semanticscholar   +1 more source

Advanced graph and sequence neural networks for molecular property prediction and drug discovery [PDF]

Bioinform., 2020
MOTIVATION Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum ...
Zhengyang Wang, Meng Liu, Youzhi Luo, Zhao Xu, Yaochen Xie, Limei Wang, Lei Cai, Q. Qi, Zhuoning Yuan, Tianbao Yang, Shuiwang Ji   +10 more
semanticscholar   +1 more source

Unveiling antiplasmodial alkaloids from a cumulative collection of Strychnos extracts by multi-informative molecular networks

Frontiers in Molecular Biosciences, 2022
Malaria, a disease known for thousands of years and caused by parasites of the Plasmodium genus, continues to cause many deaths throughout the world today, particularly due to the emergence of parasite resistance to the current therapeutic arsenal ...
O. Bonnet, M. Beniddir, P. Champy, Gilles Degotte, Lúcia Mamede, P. Desdemoustier, A. Ledoux, A. Tchinda, L. Angenot, M. Frédérich   +9 more
semanticscholar   +1 more source

Transcriptome-Based Molecular Networks Uncovered Interplay Between Druggable Genes of CD8+ T Cells and Changes in Immune Cell Landscape in Patients With Pulmonary Tuberculosis

Frontiers in Medicine, 2022
Background Tuberculosis (TB) is a major infectious disease, where incomplete information about host genetics and immune responses is hindering the development of transformative therapies.
F. A. Alsulaimany, N. O. Zabermawi, Haifa S. Almukadi, S. V. Parambath, P. Shetty, Venkatesh Vaidyanathan, R. Elango, Babajan Babanaganapalli, N. A. Shaik   +8 more
semanticscholar   +1 more source

Potential epigenetic molecular regulatory networks in ocular neovascularization

Frontiers in Genetics, 2022
Neovascularization is one of the many manifestations of ocular diseases, including corneal injury and vascular diseases of the retina and choroid. Although anti-VEGF drugs have been used to effectively treat neovascularization, long-term use of anti ...
Q. Hu, X. Zhang, M. Sun, Bo Jiang, Zhongyu Zhang, Dawei Sun   +5 more
semanticscholar   +1 more source

Integrated transcriptome and methylome analyses reveal the molecular regulation of drought stress in wild strawberry (Fragaria nilgerrensis)

BMC Plant Biology, 2022
Background Fragaria nilgerrensis , which is a diploid wild strawberry with excellent drought-resistance, would provide useful candidate genes for improving drought resistance of cultivated strawberry. So far, its molecular regulatory networks involved in
Q. Cao, Lin Huang, Jiamin Li, P. Qu, Pang Tao, M. Crabbe, Ticao Zhang, Qin Qiao   +7 more
semanticscholar   +1 more source

Prediction of miRNA-disease associations in microbes based on graph convolutional networks and autoencoders

Frontiers in Microbiology, 2023
MicroRNAs (miRNAs) are short RNA molecular fragments that regulate gene expression by targeting and inhibiting the expression of specific RNAs. Due to the fact that microRNAs affect many diseases in microbial ecology, it is necessary to predict microRNAs'
Q. Liao, Yuxiang Ye, Zihang Li, Hao Chen, Linlin Zhuo   +4 more
semanticscholar   +1 more source

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network.

Journal of the American Chemical Society, 2021
The fracture of rubbery polymer networks involves a series of molecular events, beginning with conformational changes along the polymer backbone and culminating with a chain scission reaction.
Shu Wang, Haley K. Beech, B. Bowser, T. Kouznetsova, B. Olsen, M. Rubinstein, S. Craig   +6 more
semanticscholar   +1 more source