Results 171 to 180 of about 33,351,014 (255)

Combating Inflammation and Promoting Anabolism in Osteoarthritic Cartilage Defect With an MMP13‐Sensing Dual‐Drug Scaffold

Advanced Science, EarlyView.
ABSTRACT Osteoarthritis (OA) is a widespread degenerative joint condition marked by progressive cartilage breakdown, and a chronic inflammatory microenvironment, where conventional therapies largely fail to halt disease progression. To address this unmet need, an intra‐articularly implantable, disease‐responsive scaffold was developed for combinatorial
Zhen Zhang, Bangheng Liu, Yulei Mu, Huiqun Zhou, Liang Ma, Chenjie Xu, Dong‐An Wang   +6 more
wiley   +1 more source

Transcription Factor Promiscuity Drives Regulatory Rewiring and Evolvability in Gene Networks in Bacteria

Advanced Science, EarlyView.
When a master transcription factor (TF) is lost, bacteria can rapidly rewire gene regulatory networks by co‐opting related regulators. Using experimental evolution in Pseudomonas fluorescens, we show that TF promiscuity (low‐level, non‐cognate binding) provides the raw material for rewiring. Successful co‐option follows a predictable hierarchy governed
Tiffany B. Taylor, Alan M. Rice
wiley   +1 more source

Identification of New CD36 Antagonists by Structure-Based Virtual Screening. [PDF]

Chem Biol Drug Des
Guerrero-Rodríguez SL, Córdova-Bahena L, Cortés-Mendoza F, Ruiz-Moreno AJ, Mata-Cruz C, Velázquez-Paniagua M, Salinas-Jazmín N, González-Andrade M, Velasco-Velázquez MA.   +8 more
europepmc   +1 more source

Physics‐Embedded Neural Network: A Novel Approach to Design Polymeric Materials

Advanced Science, EarlyView.
Traditional black‐box models for polymer mechanics rely solely on data and lack physical interpretability. This work presents a physics‐embedded neural network (PENN) that integrates constitutive equations into machine learning. The approach ensures reliable stress predictions, provides interpretable parameters, and enables performance‐driven, inverse ...
Siqi Zhan, Hengheng Zhao, Haotian Wang, Zhanjie Liu, Qian Li, Weifeng Zhang, Qingsong Zhao, Liqun Zhang, Jun Liu   +8 more
wiley   +1 more source

Structure-based virtual screening for selective connexin hemichannel blockers: a historical perspective on the discovery of a small organic inhibitor. [PDF]

Front Pharmacol
Lagos CF, Vargas A, García A, Duarte Y, Yi C, Sáez JC.   +5 more
europepmc   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

Discovery of a potent TDP1 inhibitor through machine learning-driven predictive modeling combined with structure-based virtual screening and experimental validation. [PDF]

RSC Adv
Zeng H, Zhang M, Qiu B, Zhang S, Liu J, Luo X, Wu L, Xie H, Zhai M, Yang J, Yang H, Nie H, Wang N.   +12 more
europepmc   +1 more source

Two‐Dimensional Triferroics: From Fundamental Couplings to Multifunctional Applications

Advanced Science, EarlyView.
This graphic summarizes the three main types of currently reported 2D triferroic couplings. From the structural perspective, existing systems can be broadly classified into two categories, which exhibit distinct symmetry features and coupling behaviors. Beyond the lattice difference, a third type involves the interplay among ferroelectricity, magnetism,
Yang Li, Jialin Gong, Zhiqing Li
wiley   +1 more source

An Experimentally Validated Structure-Based Virtual Screening Approach to Identify Nucleotide-Binding Protein Inhibitors as a New Source of Kinase Inhibitors. [PDF]

Pharmaceuticals (Basel)
Bosc N, Carles F, Fogha J, Baratte B, Bach S, Aci-Sèche S, Bourg S, Routier S, Ruchaud S, Buron F, Bonnet P.   +10 more
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source