Results 191 to 200 of about 21,465 (238)

Decoupling Size from Shape: Cellular Sheaf Laplacians as Ligand Geometry Descriptors for Binding Affinity Prediction. [PDF]

Int J Mol Sci
Akgüller Ö, Balcı MA, Cioca G.
europepmc   +1 more source

Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction

Advanced Science, EarlyView.
We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen, Guancen Lin, Chuan‐Shen Hu, Yong Wang   +3 more
wiley   +1 more source

A multi-modal co-attention model for accurate drug-target interaction prediction. [PDF]

PLoS One
Ma W, Li W, Yang M, Pu Z, Tang X.
europepmc   +1 more source

Mitochondrial Carrier SLC25A13 Drives Ferroptosis Resistance and Immune Evasion via a STAT3–IFI6 Circuit in Breast Cancer

Advanced Science, EarlyView.
SLC25A13 is identified as an immunometabolic driver of triple‐negative breast cancer that sustains ferroptosis resistance and immune evasion through a STAT3–IFI6 circuit. Pharmacologic degradation of SLC25A13 restores ferroptosis sensitivity and enhances anti‐PD‐1 efficacy, highlighting a strategy to convert immune‐cold tumors into immunotherapy ...
Yingze Zhu, Yuhan Tang, Yingcui Chen, Zhuoqi Zhang, Yige Lu, Xinyue Wang, Qiyuan Shi, Wenhui Zhao, Hui Pang   +8 more
wiley   +1 more source

Molecular contrastive learning with graph attention network (MoCL-GAT) for enhanced molecular representation. [PDF]

BMC Bioinformatics
Dalkıran A, Rifaioglu AS, Cetin-Atalay R, Acar AC, Doğan T, Atalay MV.   +5 more
europepmc   +1 more source

How Advanced Artificial Intelligence Technologies Shape Drug–Drug and Drug–Target Interaction Modeling

Advanced Science, EarlyView.
This review explores the convergence of artificial intelligence technologies in modeling drug–drug and drug–target interactions. By evaluating advanced feature engineering, architectural innovations, and learning paradigms reveals shared evolutionary trends and critical challenges, such as cold‐start settings and shortcut learning.
Xin Sun, Tong Wang
wiley   +1 more source

Graph-based transformer to predict the octanol-water partition coefficient. [PDF]

J Cheminform
Grigorev V, Serov N, Gimadiev T, Poyezzhayeva A, Sidorov P.   +4 more
europepmc   +1 more source

mTORC2 Phosphorylation of GSDME‐N Drives Cullin4B‐Mediated Proteasomal Degradation to Suppress Pyroptosis and Confer Radioresistance in Small Cell Lung Cancer

Advanced Science, EarlyView.
Radioresistance severely limits the efficacy of therapies for small cell lung cancer (SCLC). This study reveals a novel mechanism of resistance driven by the active suppression of pyroptosis. Specifically, the mTORC2 complex directly phosphorylates GSDME‐N and promotes its CUL4B‐mediated ubiquitination and proteasomal degradation.
Qing‐qing Xu, Ci‐ming Sun, Sui‐xian Zhang, Rui Li, Chen‐fei Wu, Zai‐shan Lin, Li Li, Run‐zhe Chen, Qi‐wen Li, Yuan‐yuan Chen, Xuan Li, Ming Chen   +11 more
wiley   +1 more source

SpheronizaTor: Spherical Voxelization for Interpretable Protein Microenvironment Modeling. [PDF]

Comput Struct Biotechnol J
Silva JCF, Richardson M, Cediel-Becerra JDD, Schuster L, Dias R.   +4 more
europepmc   +1 more source

Melatonin Alleviates Graft Biliary Fibrosis by Inhibiting VIM+ Cholangiocyte Subcluster via Hypoxia/TGF‐β‐CREM‐VIM Axis

Advanced Science, EarlyView.
Single‐cell RNA sequencing verified the presence of the VIM+ biliary epithelial cell (BEC) in the bile ducts of NAS patients. The hypoxia/TGF‐β‐CREM‐VIM axis mediated phenotypic switch toward VIM+ BEC is validated using a hypoxia/TGF‐β‐stimulated cellular model, a rat liver transplantation model, BEC‐specific Crem conditional knockout rats, and BEC ...
Zhaoyi Wu, Nengsheng Fu, Zhongxin Huang, Yu Mou, Ensi Ma, Xiaoshi Wang, Tian Dong, Yujun Zhang, Danqing Liu, Di Jiang, Jingya Kuang, Rui Liao, Yifeng Tao, Leida Zhang, Chengcheng Zhang   +14 more
wiley   +1 more source