Results 131 to 140 of about 141,734 (283)

Target-Specific Prediction of Ligand Affinity with Structure-Based Interaction Fingerprints

, 2019
Discovery and optimization of small molecule inhibitors as therapeutic drugs have immensely benefited from rational structure-based drug design. With recent advances in high-resolution structure determination, computational power, and machine learning ...
Nese Kurt Yilmaz (7229123), Celia A. Schiffer (148545), Florian Leidner (3918272)   +2 more
core   +1 more source

A Bifunctional T3SS‐Effector Simultaneously Cleaves Host MAP Kinase and Inhibits PPM1A Phosphatase

Advanced Science, EarlyView.
Pathogenic bacteria exploit the metalloprotease effector NleD to subvert host defenses. Structural, biochemical, and infection analyses reveal a bifunctional mechanism by which NleD binds and inhibits the host phosphatase PPM1A while preserving its proteolytic activity against MAPKs.
Yaakov Socol, Lihi Gur‐Arie, Netanel Tzarum, Tamara Wellins, Naama Katsowich, Miriam Ravins, Michal Bejerano‐Sagie, Klil Cohen, Oded Livnah, Joshua N. Adkins, Ernesto Nakayasu, Alexei Savchenko, Yeu Khai Choong, Nikhil Kumar Tulsian, Saturo Machida, Sigal Ben‐Yehuda, Yael Litvak, J. Sivaraman, Ilan Rosenshine   +18 more
wiley   +1 more source

CASTER-DTA: equivariant graph neural networks for predicting drug–target affinity

Briefings in Bioinformatics
Abstract Accurately determining the binding affinity of a ligand with a protein is important for drug design, development, and screening. With the advent of accessible protein structure prediction methods such as AlphaFold, predicted protein 3D structures are readily available; however, scalable methods for predicting binding affinity
Rachit Kumar, Joseph D. Romano, Marylyn D. Ritchie   +2 more
openaire   +3 more sources

Data mining methods for the prediction of intestinal absorption using QSAR [PDF]

, 2014
Oral administration is the most common route for administration of drugs. With the growing cost of drug discovery, the development of Quantitative Structure-Activity Relationships (QSAR) as computational methods to predict oral absorption is highly ...
Newby, Danielle Anne
core  

Binding affinity prediction for GW843682 with seven target proteins.

, 2013
Binding affinity prediction for GW843682 with seven target proteins.
Tao Peng (81319), Jing Su (23377), Xiaobo Zhou (10386), Hongwei Shao (493627), Zhiwei Ji (493628)   +4 more
core   +1 more source

Targeting UXS1‐Dependent Glucuronate Detoxification Potentiates Metformin's Anti‐Tumor Efficacy in Lung Adenocarcinoma

Advanced Science, EarlyView.
This study reveals that metformin promotes glucuronic acid metabolism in lung adenocarcinoma by activating UGDH S476 phosphorylation and enhancing the conversion of UDPG to UDPGA based on metabolomics analysis. Through compound virtual screening, it is found that plantainoside targeting UGDH downstream UXS1 leads to UDPGA toxicity accumulation ...
Qihai Sui, Zhencong Chen, Guangyao Shan, Zhengyang Hu, Xing Jin, Jiaqi Liang, Yanjun Yi, Jiacheng Yin, Haochun Shi, Xifei Jiang, Junjie Xi, Zongwu Lin, Cheng Zhan, Fenghao Sun, Wei Jiang   +14 more
wiley   +1 more source

Optimized differential evolution and hybrid deep learning for superior drug-target binding affinity prediction

Alexandria Engineering Journal
Investigating Drug-Target Interactions (DTI) is crucial for drug repositioning and discovery tasks. However, discovering DTIs through experimental approaches is time-consuming and requires substantial financial resources.
Aryan Bhatia, Moolchand Sharma, Eatedal Alabdulkreem, Nuha Alruwais, Muhammad Kashif Saeed, Abdulsamad Ebrahim Yahya   +5 more
doaj   +1 more source

D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

, 2019
The Drug Design Data Resource (D3R) aims to identify best practice methods for computer aided drug design through blinded ligand pose prediction and affinity challenges. Herein, we report on the results of Grand Challenge 4 (GC4). GC4 focused on proteins
Tara, Mirzadegan, Rommie, Amaro, Michael, Chiu, Georgia, McGaughey, Michael, Gilson, Stephen K., Burley, Johanna M., Jansen, conor, parks, Chenghua, Shao, Scott D., Bembenek, Michael K., Ameriks, Zied, Gaieb, W. Patrick, Walters, Huanwang, Yang, Richard A., Lewis   +14 more
core   +1 more source

Gut Microbiota Regulates Systemic Inflammatory Response and Compensatory Anti‐Inflammatory Response Syndromes by Targeting PF4+ Macrophages in Acute Pancreatitis

Advanced Science, EarlyView.
ABSTRACT Acute pancreatitis (AP) begins with pancreatic local inflammation, leading to the onset of systemic inflammatory response syndrome (SIRS), followed by compensatory anti‐inflammatory response syndrome (CARS), which causes immune paralysis and higher mortality rate.
Liwei Liu, Guanqun Li, Dongxu Lu, Haoran Ding, Tianqi Lu, Yuhang Sui, Can Zhang, Yu Xie, Rui Kong, Hua Chen, Xuewei Bai, Hongtao Tan, Dongbo Xue, Xianzhi Meng, Le Li, Bei Sun   +15 more
wiley   +1 more source

DTA Atlas: A massive-scale drug repurposing database

Artificial Intelligence in the Life Sciences
The drug development process is costly and time-consuming. Repurposing existing approved drugs, an efficient and cost-effective strategy, involves assessing numerous drug-protein pairs to uncover new interactions.
Madina Sultanova, Elizaveta Vinogradova, Alisher Amantay, Ferdinand Molnár, Siamac Fazli   +4 more
doaj   +1 more source