Results 181 to 190 of about 119,327 (256)

Virtual Screening of Marine Natural Products Targeting the F Protein for Anti-RSV Drug Discovery. [PDF]

Int J Mol Sci
Liu W, Gu X, Du R, Liu Z, Wang P, Wang CY.   +5 more
europepmc   +1 more source

Zero Thermal Expansion and Local Structure in KxMnxFe2‐xMo3O12‐Based Materials

Advanced Science, EarlyView.
Local structure engineering via ion insertion drives local structural transformation from low‐symmetry P21/a to high‐symmetry R‐3c, enhancing structural flexibility and realizing a transition from positive thermal expansion to wide‐temperature‐range zero thermal expansion in KxMnxFe2‐xMo3O12‐based materials.
Gongsen He, Yongqiang Qiao, Shibo Zhao, Xin Chen, Xiangkai Hao, Kaiyue Zhao, Xinglai Yuan, Mengru Li, Wen Yin, Shintaro Kobayashi, Shogo Kawaguchi, Bingbing Fan, Rui Zhang, Qilong Gao   +13 more
wiley   +1 more source

ArtiDock: Accurate Machine Learning Approach to Protein-Ligand Docking Optimized for High-Throughput Virtual Screening. [PDF]

J Chem Inf Model
Voitsitskyi T, Koleiev I, Stratiichuk R, Kot O, Kyrylenko R, Savchenko I, Husak V, Yesylevskyy S, Starosyla S, Nafiiev A.   +9 more
europepmc   +1 more source

Precision Lignocellulosic Biorefinery: Process Regulation From Corn Stover to Products

Advanced Science, EarlyView.
This study presents a precision biorefinery framework that transforms corn stover into high‐value bioproducts through whole‐process regulation. Mechanical fractionation separates feedstock into parenchyma‐rich short fibers and vascular‐bundle‐dominant long fibers.
Xue‐Cheng Lin, Lan Wang, Tai‐Ran Pang, Ming‐Yuan Yin, Hong‐Zhang Chen   +4 more
wiley   +1 more source

Discovery of novel and highly potent XIAP-targeted peptide inhibitors using virtual screening. [PDF]

J Enzyme Inhib Med Chem
Wang X, Lou M, Wang Y, Niu MM, Zhang D.
europepmc   +1 more source

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation. [PDF]

PLoS One
Sharma N, Debnath A, Mazumder R, Rai P, Singh RK.   +4 more
europepmc   +1 more source

WTAP‐Mediated m6A Modification Targets the LRP1‐Lipid Metabolism Axis to Regulate Joint Cartilage Regeneration

Advanced Science, EarlyView.
WTAP drives cartilage regeneration by activating an LRP1‐dependent lipid metabolic program in macrophages, enhancing IL‐10 and TGF‐β secretion to promote chondrogenic differentiation. Leveraging this mechanism, virtual screening identifies LRP1‐targeting compounds that effectively stimulate cartilage repair, highlighting a druggable epigenetic ...
Chenyan Huang, Chenyu Deng, Zhengrong Gao, Chen Chen, Huimin Zheng, Yue Yang, Yan Wei   +6 more
wiley   +1 more source

Virtual screening of drugs against multiple targets of Alzheimer's disease. [PDF]

J Alzheimers Dis
Ben Zaken K, Mesfin S, Bloch N, Samson AO.   +3 more
europepmc   +1 more source

A Novel Approach Based on Acceptor–Donor–Acceptor Type Molecules Enhances the Therapeutic Efficacy and Safety of Photothermal Therapy for Osteosarcoma

Advanced Science, EarlyView.
Jin et al. developed IEICO‐F nanoparticles with enhanced photothermal conversion efficiency via optimized push‐pull effect. Under 808 nm laser, these nanoparticles effectively generated heat to kill osteosarcoma cells and exhibited significant tumor suppression in vivo. Therefore, this novel A‐D‐A type molecule‐based photothermal therapy strategy holds
Zhijian Jin, Hongru Wang, Yi Yang, Yuhang Xie, Yuan Zhang, Zhiye Du, Yi Huang, Wei Guo, Yang Li, Shidong Wang   +9 more
wiley   +1 more source