Results 111 to 120 of about 5,904,407 (224)

ArkDTA: attention regularization guided by non-covalent interactions for explainable drug-target binding affinity prediction. [PDF]

Bioinformatics, 2023
Gim M, Choe J, Baek S, Park J, Lee C, Ju M, Lee S, Kang J.   +7 more
europepmc   +1 more source

Covalent Functionalization of 2D Semiconductors: A Roadmap to Advanced Electronic Devices

Advanced Functional Materials, EarlyView.
This Review presents recent advances in the covalent functionalization strategies for two‐dimensional semiconductors and their implementation in modern technologies. Layered materials are modified through diverse molecular chemistries (e.g., thiols, diazonium salts, alkyl halides, and electron‐deficient species) to tailor their surface properties ...
Ramiro Quirós‐Ovies, Bin Han, Paolo Samorì   +2 more
wiley   +1 more source

Drug-target binding affinity prediction using message passing neural network and self supervised learning. [PDF]

BMC Genomics, 2023
Xia L, Xu L, Pan S, Niu D, Zhang B, Li Z.   +5 more
europepmc   +1 more source

A Magneto‐Mechanically Activated Nerve Guidance Conduit Promotes Peripheral Nerve Regeneration via TIMP1‐Mediated Membrane Tension Transfer

Advanced Functional Materials, EarlyView.
This study presents a magneto‐mechanical strategy that incorporates FP@MSCs into an aligned PCL/GelMA nerve guidance conduit. Magnetic stimulation increases membrane tension in FP@MSCs, triggering cytoskeletal remodeling, Schwann cell‐like differentiation, and TIMP1 secretion. TIMP1 activates ITGB1/CD63–FAK signaling in NE‐4C cells, increasing membrane
Xinyu Zhu, Yumin Wu, Xiang Gao, Tianlu Wang, Wanting Jia, Xueying Mei, Huanzhong Ji, Zongxi Wu, Yujie Liang, Xiang Li, Kan Li, Jingyuan Li, Guangsen Zheng, Guiqing Liao, Siyong Gao   +14 more
wiley   +1 more source

Drug-target affinity prediction method based on consistent expression of heterogeneous data

, 2022
The first step in drug discovery is finding drug molecule moieties with medicinal activity against specific targets. Therefore, it is crucial to investigate the interaction between drug-target proteins and small chemical molecules.
Liu, Boyuan
core  

Binding Affinity Prediction for Pancreatic Ductal Adenocarcinoma Using Drug-Target Descriptors and Artificial Intelligence

IEEE Access
Pancreatic ductal adenocarcinoma (PDAC) is the most common and aggressive form of pancreatic cancer, accounting for 90% of all pancreatic malignancies.
Pragya, A. Amalin Prince, Jac Fredo Agastinose Ronickom   +2 more
doaj   +1 more source

MFR-DTA: a multi-functional and robust model for predicting drug-target binding affinity and region. [PDF]

Bioinformatics, 2023
Hua Y, Song X, Feng Z, Wu X.
europepmc   +1 more source

Genetically Programmed Shape‐Morphing of Engineered Living Materials

Advanced Functional Materials, EarlyView.
Here, bacterial and mammalian engineered living materials (ELMs) are presented, in which living cells direct genetically programmed and enzymatically mediated shape‐morphing. The resulting deformation and shape‐recovery can be actuated in a genetically controlled manner by an ELM incorporating out‐of‐equilibrium counteracting biochemical reactions with
Jan Becker, Yuchen Liu, Miguel Baños, Rosanne Schmachtenberg, Mahmudul Hasan, Claudia Fink‐Straube, Luai R. Khoury, Wilfried Weber   +7 more
wiley   +1 more source

Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development

, 2015
Halogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-candidate optimization aiming at improving drug-target binding affinity. In general, heavy organohalogens (i.e., organochlorines, organobromines, and organoiodines)
Yunxiang Lu (1305909), Yingtao Liu (1305912), Weiliang Zhu (19448), Zhijian Xu (486851), Zhuo Yang (314040), Kaixian Chen (19449)   +5 more
core   +1 more source

NHGNN-DTA: a node-adaptive hybrid graph neural network for interpretable drug-target binding affinity prediction. [PDF]

Bioinformatics, 2023
He H, Chen G, Chen CY.
europepmc   +1 more source