Results 181 to 190 of about 120,896 (238)

Improving hERG Cardiotoxicity Prediction via SMILES Transformer, Molecular Fingerprints, and Layer-Wise Self-Adaptive Graph Attention Network. [PDF]

ACS Omega
Beidja C, Bousselham A, En-Naimani Z, Mestari M.   +3 more
europepmc   +1 more source

Leveraging Artificial Intelligence and Large Language Models for Cancer Immunotherapy

Advanced Science, EarlyView.
Cancer immunotherapy faces challenges in predicting treatment responses and understanding resistance mechanisms. Artificial intelligence (AI) and machine learning (ML) offer powerful solutions for cancer immunotherapy in patient stratification, biomarker discovery, treatment strategy optimization, and foundation model development.
Xinchao Wu, Mengtao Sun, Lusheng Li, Jieqiong Wang, Shibiao Wan   +4 more
wiley   +1 more source

KGG: Knowledge-Guided Graph Self-Supervised Learning to Enhance Molecular Property Predictions. [PDF]

J Chem Inf Model
To VT, Van Nguyen PC, Truong GB, Phan TM, Phan TL, Fagerberg R, Stadler PF, Truong TN.   +7 more
europepmc   +1 more source

Selective Inhibition of Integrin β3 Topology Provides a Safer Antithrombotic Strategy

Advanced Science, EarlyView.
Current integrin αIIbβ3 inhibitors effectively reduce thrombosis but also increase bleeding risk. During thrombosis, high shear blood flow can directly activate the integrin αIIbβ3 via a distinct topological change in the β3 transmembrane domain, independent of hemostatic platelet signaling.
Joonha Lee, Chul‐Gyun Lim, Pothiappan Vairaprakash, Jong‐Min Kim, Jiyoon Kim, Ji‐Young Park, Klaus M. Hahn, Hyunbo Shim, Hae Woong Choi, Tobias S. Ulmer, Soon Jun Hong, Chungho Kim   +11 more
wiley   +1 more source

Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states.

Digit Discov
Karwounopoulos J, De Landsheere J, Galustian L, Jechtl T, Heid E.   +4 more
europepmc   +1 more source

A survey of contrastive learning methods in molecular representation. [PDF]

Brief Bioinform
Forooghi A, Sadeghi S, Rueda L, Ngom A.
europepmc   +1 more source

Epithelial TRIM27 Inhibits Intestinal Inflammation in Ulcerative Colitis by the USP7/TRIM27‐IKK Double Negative‐Feedback

Advanced Science, EarlyView.
ABSTRACT The E3 ubiquitin ligase tripartite motif 27 (TRIM27) is a negative regulator of NF‐κB activation and the innate immune response, and TRIM27 deficiency significantly impairs dextran sulfate sodium (DSS)‐induced colitis. The function of TRIM27 in intestinal epithelial cells (IECs), the mechanism by which TRIM27 inhibits the NF‐κB pathway and its
Weimin Xu, Zhebin Hua, Zhujiang Dai, Shasha Zhang, Yihan Jiang, Wensong Ge, YingWei Chen, Zhongchuan Wang, Bing Zhang, Chen‐Ying Liu, Peng Du   +10 more
wiley   +1 more source

Machine Learning Techniques for Computational Characterization of Protein-Associated Small Molecules with Therapeutic Relevance. [PDF]

ACS Omega
Ali J, Aqib M, Ali Y, Malik MA.
europepmc   +1 more source

SAA/FPR2 Signaling Between Pericentral Hepatocytes and Macrophages Exacerbates Zonated Liver Transplant Injury

Advanced Science, EarlyView.
After liver transplantation, ischemia‐reperfusion injury is more severe in pericentral regions. Multiomic analyses of human grafts and mouse models identify FOXO1 activation in pericentral hepatocytes as an upstream driver of SAA secretion. SAA recruits and activates FPR2+ macrophages, amplifying local inflammation. Amilo‐5MER inhibits SAA bioactivity,
Feng Zhang, Rong Li, Tingting Wang, Jianhao Zhang, Zhengqi Wu, Qiang You, Xuying Liu, Cuicui Xiao, Jiebin Zhang, Haitian Chen, Jiaqi Xiao, Jia Yao, Jun Zheng, Yingcai Zhang, Hua Li, Shuhong Yi, Yang Yang, Qi Zhang, Xiaofeng Yuan, Yasong Liu   +19 more
wiley   +1 more source

Machine Learning Prediction for Fe(II) Spin-Crossover Complex in the Same Spin State Using Geometrical and Topological Descriptors. [PDF]

J Chem Inf Model
Okawa N, Miyao T.
europepmc   +1 more source