Results 181 to 190 of about 21,465 (238)

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

Framework for evaluating explainable AI in antimicrobial drug discovery. [PDF]

J Cheminform
Onawole AT, Blaskovich MAT, Zuegg J.
europepmc   +1 more source

Lactoferrin Deficiency During Lactation Causes Adult Obesity‐Related Metabolic Disease Through Persistent Adipose Dysfunction Driven by Impaired Adipocyte Development

Advanced Science, EarlyView.
Lactational lactoferrin deficiency exerts lasting effects on epididymal adipose tissue development from lactation into adulthood: it impairs adipocyte hyperplasia and induces pathological hypertrophy, resulting in lower body weight yet exacerbated metabolic dysfunction under a high‐fat diet in adulthood.
Qin An, Yunxia Zou, Wenli Wang, Zhimei Cheng, Zhuoxing Zhang, Ruwei Liu, Xiong Wang, Kunlun Huang, Fangrong Ding, Yunping Dai, Qingyong Meng, Yali Zhang   +11 more
wiley   +1 more source

ABHD17C‐Mediated S‐Depalmitoylation of BCL6B Enhances CD24 Transcription to Resist Macrophage Phagocytosis in Pancreatic Cancer

Advanced Science, EarlyView.
ABHD17C‐mediated depalmitoylation of BCL6B at Cys442 blocks its nuclear import and triggers ubiquitin‐dependent degradation, attenuating transcriptional repression of the anti‐phagocytic signal CD24. This mechanism enables pancreatic cancer cells to evade macrophage phagocytosis and fosters an immunosuppressive microenvironment.
Yalu Zhang, Di Cui, Fanzheng Meng, Xu Zhu, Liang Zhu, Liang Wu, Haifeng Hu, Jizhou Wang, Hanhui Yao, Lianxin Liu   +9 more
wiley   +1 more source

Membrane vesicles associated antimicrobial peptides from PGPR <i>Priestia megaterium</i> VIT-2021 confer <i>in silico</i> efficacy against <i>Pseudomonas syringae</i> virulence protein. [PDF]

Plant Signal Behav
Lazarus HPS, Easwaran N.
europepmc   +1 more source

Aptamer‐Targeted PrPC Drives Colorectal Cancer Metastasis via a LYN‐STAT3 Complex and Enables Liquid Biopsy Detection

Advanced Science, EarlyView.
The aptamer WHY‐3E identifies PrPC as a CRC driver. Stabilized by USP18, endocytosed PrPC forms a LYN/STAT3 complex, upregulating MSN transcription to promote metastasis. Crucially, WHY‐3E sensitively detects PrPC‐positive circulating exosomes, establishing a robust theoretical foundation for non‐invasive clinical diagnostics.
Chunlin Wang, Hongyu Wu, Chaojing Zheng, Hao Zhang, Xiaoqiu Wu, Jiaqi Wang, Zewen Chang, Jun Xiang, Yunxiao Liu, Chenkai Zhang, Yuliuming Wang, Hao Jiang, Yuchen Zhong, Jun Luo, Ying Chen, NaNa Zhang, Weiyuan Zhang, Ziming Yuan, ChaoXia Zou, Weihong Tan, Meng Wang, Hanqing Hu, Tao Bing, Guiyu Wang   +23 more
wiley   +1 more source

Nested TMAPs to Visualize Billions of Molecules. [PDF]

J Chem Inf Model
Flores Sepúlveda A, Reymond JL.
europepmc   +1 more source

Quantifying Magnetic Anisotropy of Ferroelectric Fe(II) Square‐Pyramidal Systems Using Torque Magnetometry

Advanced Science, EarlyView.
Five‐coordinate, square‐pyramidal Fe(II) complexes adopting polar, non‐centrosymmetric crystal structures exhibit exceptionally large easy‐axis magnetic anisotropy. Ligand‐driven distortions critically control the anisotropy, and the dielectric, Polarization vs Elecric field and piezo response studies confirm intrinsic polarization, positioning these ...
Vijaya Thangaraj, Gemma K. Gransbury, Deepanshu Chauhan, Dipanti Borah, Gopalan Rajaraman, Mauro Perfetti, Maheswaran Shanmugam   +6 more
wiley   +1 more source

SFTGNN: An Efficient Spherical Fourier Transform-Enhanced Graph Neural Network for High-Accuracy Crystal Property Prediction. [PDF]

ACS Omega
Jiang Z, Tian H.
europepmc   +1 more source

A Non‐Canonical Core Transcriptional Regulatory Circuit Orchestrates Chromatin Reprogramming to Drive Osimertinib Resistance in Non‐Small Cell Lung Cancer

Advanced Science, EarlyView.
A non‐canonical core transcriptional regulatory circuit, composed of ID3, SMAD3, and NR2F2, drives Osimertinib resistance in non‐small cell lung cancer through super‐enhancer‐mediated activation of EPAS1, which couples neuroendocrine differentiation with ferroptosis evasion.
Aochu Liu, Zhenguo Liu, Lizhen Jiang, Andong Huang, Xinqing Lin, Xinyue Li, Bingyuan Liu, Shiwen Hu, Qiang Pan, Junjun Huang, Liyuan Yin, Liling Jiang, Wei Yi, Wenjun Mao, Yueyuan Zheng, Xianping Shi   +15 more
wiley   +1 more source