Results 91 to 100 of about 4,221,215 (159)

Diffusion Models in $\textit{De Novo}$ Drug Design [PDF]

arXiv
Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with specific properties or requirements crucial to drug discovery. Diffusion models were particularly successful at learning
arxiv  

The Abundance of Molecular Hydrogen and its Correlation with Midplane Pressure in Galaxies: Non-Equilibrium, Turbulent, Chemical Models

, 2011
Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R_mol and midplane pressure.
Glover, Simon C. O., Mac Low, Mordecai-Mark   +1 more
core   +1 more source

Can Molecular Evolution Mechanism Enhance Molecular Representation? [PDF]

arXiv
Molecular evolution is the process of simulating the natural evolution of molecules in chemical space to explore potential molecular structures and properties. The relationships between similar molecules are often described through transformations such as adding, deleting, and modifying atoms and chemical bonds, reflecting specific evolutionary paths ...
arxiv  

Mesothelin-based CAR-T cells exhibit potent antitumor activity against ovarian cancer

Journal of Translational Medicine
Background Ovarian cancer (OC) is characterized by its rapid growth and spread which, accompanied by a low 5-year survival rate, necessitates the development of improved treatments.
Jing Guo, Xiaozhu Zeng, Yongjie Zhu, Dong Yang, Xudong Zhao   +4 more
doaj   +1 more source

Learning Multi-view Molecular Representations with Structured and Unstructured Knowledge [PDF]

arXiv
Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture the consensus and complementary molecular expertise from diverse views and perspectives.
arxiv  

ASS1 inhibits triple-negative breast cancer by regulating PHGDH stability and de novo serine synthesis

Cell Death and Disease
Argininosuccinate synthase (ASS1), a critical enzyme in the urea cycle, acts as a tumor suppressor in many cancers. To date, the anticancer mechanism of ASS1 has not been fully elucidated. Here, we found that phosphoglycerate dehydrogenase (PHGDH), a key
Wensong Luo, Zizheng Zou, Yuan Nie, Junli Luo, Zhengnan Ming, Xiyuan Hu, Tiao Luo, Min Ouyang, Mingquan Liu, Huicheng Tang, Yuanzhu Xie, Kunjian Peng, Ling Chen, Jiang Zhou, Zhiyong Luo   +14 more
doaj   +1 more source

SELF-BART : A Transformer-based Molecular Representation Model using SELFIES [PDF]

arXiv
Large-scale molecular representation methods have revolutionized applications in material science, such as drug discovery, chemical modeling, and material design. With the rise of transformers, models now learn representations directly from molecular structures. In this study, we develop an encoder-decoder model based on BART that is capable of leaning
arxiv  

Epithelial–mesenchymal transition (EMT) and its role in acquired epidermal growth factor receptor-tyrosine kinase inhibitor (EGFR-TKI) chemoresistance in non-small cell lung cancer (NSCLC)

Cancer Pathogenesis and Therapy
Epithelial–mesenchymal transition (EMT) is a biological process that involves the transformation of epithelial cells into cells with a mesenchymal phenotype, enhancing their migratory and invasive capabilities.
Ma. Carmela P. Dela Cruz, Paul Mark B. Medina   +1 more
doaj  

Cross-reactive CD8+ T cell responses to tumor-associated antigens (TAAs) and homologous microbiota-derived antigens (MoAs)

Journal of Experimental & Clinical Cancer Research
Background We have recently shown extensive sequence and conformational homology between tumor-associated antigens (TAAs) and antigens derived from microorganisms (MoAs).
Beatrice Cavalluzzo, Marie Christine Viuff, Siri Amanda Tvingsholm, Concetta Ragone, Carmen Manolio, Angela Mauriello, Franco M. Buonaguro, Maria Lina Tornesello, Francesco Izzo, Alessandro Morabito, Sine Reker Hadrup, Maria Tagliamonte, Luigi Buonaguro   +12 more
doaj   +1 more source

Knowledge-aware contrastive heterogeneous molecular graph learning [PDF]

arXiv
Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate external knowledge and represent molecular structures across different levels of granularity.
arxiv