Results 231 to 240 of about 338,443 (309)

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

The LiPP Benchmark Set for Modeling Lipid-Protein Complexes: Comparison of Co-Folding and Docking Methods. [PDF]

J Chem Inf Model
Yang LY, Gupta S, Mullininx LN, McShan AC.   +3 more
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

Quantum computing applications in drug discovery. [PDF]

Brief Bioinform
Li J, Wei L, Tong HHY, Zou Q.
europepmc   +1 more source

Sulfated Cyclocarya Paliurus Polysaccharide Sorchestrates the Gut Microbiome to Mobilize a Host‐Derived 12‐HEPE Against Ulcerative Colitis

Advanced Science, EarlyView.
A sulfated polysaccharide (SCP) from Cyclocarya paliurus alleviates ulcerative colitis by reshaping the gut microbiome. This remodeled microbiota orchestrates the upregulation of the host‐derived lipid 12‐HEPE, which directly inhibits the TLR4/NF‐κB pathway to suppress inflammation.
Xianxiang Chen, Mingyue Shen, Rui Zhang, Zhibing Huang, Hui Niu, Qiang Yu, Yi Chen, Xiangwen Pan, Liyuan Rong, Huiliang Wen, Jun Yang, Jianhua Xie   +11 more
wiley   +1 more source

Stability-Driven Pose Prediction and Ligand Design via Contact Persistence Analysis from Molecular Dynamics Simulations. [PDF]

Comput Struct Biotechnol J
Nasution MAF, Bekker GJ, Re S, Mizuguchi K.   +3 more
europepmc   +1 more source

ZDHHC17‐Mediated CDK4 Palmitoylation Drives Cell Cycle Progression and Orchestrates Cancer Immune Surveillance

Advanced Science, EarlyView.
ZDHHC17 palmitoylates CDK4, which together with TRAF6‐mediated ubiquitination, drives cell cycle progression and immune surveillance, revealing a rational combination of CDK4 inhibitors with immune checkpoint blockers for ZDHHC17‐driven cancers. ABSTRACT Uncontrolled cell cycle progression is a hallmark of cancer, tightly regulated by both intrinsic ...
Zekang Wang, Peipei Song, Xueji Wu, Lei Wang, Wei Xie, Pinning Feng, Chao Cheng, Jianping Guo   +7 more
wiley   +1 more source

Ciclopirox Olamine Inhibits the NLRP3 Inflammasome to Alleviate Inflammatory Diseases

Advanced Science, EarlyView.
There is no drug targeting the NLRP3 inflammasome that has been approved for use in clinical settings. Ciclopirox olamine (CPX), an antifungal agent approved by the US Food and Drug Administration (FDA), is identified as a specific and potent NLRP3 inflammasome inhibitor. CPX targets the NACHT domain of NLRP3 at Y381 to impair NLRP3 oligomerization and
Xinyu Xia, Hui You, Ke Zhang, Hui Jiang, Hongping Liu, Lianghua Liu, Aijie Zhang, You Zhou   +7 more
wiley   +1 more source

Research progress of artificial intelligence in high-throughput drug screening. [PDF]

Front Pharmacol
Liu X, Ren X, Li P, Li X, Ren X, Sui C, Zhou H, Luo F, Tao L.   +8 more
europepmc   +1 more source