Results 71 to 80 of about 28,587,314 (277)

Multi‐Omics Integration Identifies a CDH3‐Associated Malignant Epithelial State and Immunosuppressive Niche to Predict Prognosis in Thymic Epithelial Tumors

Advanced Science, EarlyView.
Single‐cell, spatial, molecular, and pathology analyses identify a CDH3‐associated malignant epithelial state in thymic epithelial tumors. This state links stem‐like and EMT programs to M2 macrophage–rich immunosuppressive niches, genomic instability, poor survival, and drug vulnerability.
Yuntao Feng, Jingyu Chen, Lang Xia, Tao Wang, Yuzhou Wang, Lei Zhang, Guofang Zhao, Long Xu, Juemin Yu, Yunlang She, Junqi Wu, Yue Zhao, Chang Chen, Deping Zhao   +13 more
wiley   +1 more source

3D-Pharma, A Ligand-based Virtual Screening tool using 3D Pharmacophore Fingerprints [PDF]

In this work, we introduced 3D-Pharma, a new Ligand-Based Virtual Screening method that uses fingerprints of pharmacophore triplets at atomic resolutions to build very simple and predictive models. Within 3D-Pharma the molecules are described by multiple
Julio CD, LOPES, Bernardo F, Domingues, Andrelly, Martins-José   +2 more
core   +1 more source

PIGNet2: A versatile deep learning-based protein-ligand interaction prediction model for accurate binding affinity scoring and virtual screening

, 2023
Training and test datasets of the paper "Improving the versatility of deep learning-based protein-ligand interaction prediction for accurate binding affinity scoring and virtual screening"
Kim Woo Youn, Lim Jaechang, Moon Seokhyun, Hwang Sang-Yeon   +3 more
core   +1 more source

Condorcet and borda count fusion method for ligand-based virtual screening [PDF]

Journal of Cheminformatics, 2014
من المعروف أن أي مقياس تشابه فردي لن يعطي دائمًا أفضل استدعاء لهيكل الجزيء النشط لجميع أنواع فئات النشاط. في الآونة الأخيرة، يمكن تعزيز فعالية مناهج الفحص الافتراضي القائمة على الربيطة باستخدام دمج البيانات. يمكن تنفيذ دمج البيانات باستخدام نهجين مختلفين: دمج المجموعة ودمج التشابه. يتضمن اندماج التشابه البحث باستخدام مقاييس تشابه متعددة.
Ali Ahmed, Faisal Saeed, Naomie Salim, Ammar Abdo   +3 more
openaire   +3 more sources

Fzd7 Restrains Pink1‐Dependent Mitophagy in Suture Stem Cells to Maintain Cranial Suture Patency

Advanced Science, EarlyView.
How suture stem cells fail to preserve cranial suture patency remains incompletely understood. Integrated single‐cell and high‐resolution spatial transcriptomic analyses identify reduced Fzd7 expression in Prrx1+ suture stem cells as an early feature of craniosynostosis.
Xinyan Chen, Zong Chen, Chenzhi Lai, Yingying Yue, Tian He, Hao Gong, Jing Shi, Xiaoshuang Guo, Yu Wang, Guodong Song, Xiaolei Jin   +10 more
wiley   +1 more source

QCSPScore: a new scoring function for driving protein-ligand docking with quantitative chemical shifts perturbations [PDF]

, 2010
Through the use of information about the biological target structure, the optimization of potential drugs can be improved. In this work I have developed a procedure that uses the quantitative change in the chemical perturbations (CSP) in the protein from
González Ruiz, Domingo
core  

Uncoupling Type I Interferon Benefits From Inflammatory Toxicity: Transformer‐Prioritized Precision Agonists for Potent and Safer Cancer Immunotherapy

Advanced Science, EarlyView.
A Transformer‐based AI framework, DLINP, screens millions of compounds to identify Co68, a cobalt‐pincer organometallic complex that biases TLR4‐MD2 signaling toward antitumor interferon activation while suppressing inflammatory toxicity through an early TLR4‐SYK‐STAT1 axis.
Xuefei Guo, Yang Zhao, Xianle Rong, Xingyu Chen, Xiao Wang, Tianyi Liu, Yunfei Xie, Yushu Zou, Pingsen Zhao, Qiang Liu, Fuping You   +10 more
wiley   +1 more source

MZF1 Inhibits TGFβ‐1/SMAD Signaling by Transcriptionally Activating SnoN to Augment Tumorigenic Potential in Colon Cancer

Advanced Science, EarlyView.
This study identifies MZF1 as a core regulator of colon cancer via SnoN‐mediated TGF‐β suppression, proposes 10Panx Acetate as a targeted inhibitor, and validates MZF1/SnoN as prognostic markers for aggressive disease. ABSTRACT Colon cancer progression is associated with transcriptional and signaling abnormalities.
Siqi Sheng, Mengxi Huang, Yiting Wang, Hongyu Wang, Haimei Feng, Xiaoming Bai, Jie Chen, Ke Xu, Xiaoyuan Chu, Zengjie Lei   +9 more
wiley   +1 more source

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints

Journal of Cheminformatics, 2012
Background Ligand-based virtual screening using molecular shape is an important tool for researchers who wish to find novel chemical scaffolds in compound libraries.
Schreyer Adrian M, Blundell Tom
doaj   +1 more source

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

Advanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source