Results 51 to 60 of about 1,037,789 (311)

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

, 2005
A linear quantitative–structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity.
Melagraki, G, Markopoulos, J, Georgia Melagrakia, John Markopoulosd, Antreas Afantitisa, Panayiotis A, Koutentis, PA, Olga Igglessi-markopouloua, Sarimveis, H, Haralambos Sarimveisa, Igglessi-Markopoulou, O, Afantitis, A   +11 more
core   +1 more source

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network

, 2020
Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient and successful rational drug design. In this work, a new neural network model that predicts the binding affinity of a protein-ligand complex structure is ...
Yongbeom, Kwon, Junsu, Ko, Juyong, Lee, Woong-Hee, Shin   +3 more
core   +1 more source

Toxic metals (Ni2+, Pb2+, Hg2+) binding affinity of dissolved organic matter (DOM) derived from different ages municipal landfill leachate

Applied Water Science, 2018
Solid waste production is rapidly increasing in Bangladesh and landfill leachate is the consequence of the decomposition of this waste. These leachates contain heavy metals and significant amount of dissolved organic matter (DOM).
S. Y. Rikta, Shafi M. Tareq, M. Khabir Uddin   +2 more
doaj   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

PBCNet：Computing Relative Binding Affinity of Ligands to a Receptor Based on a Pairwise Binding Comparison Network for Lead Optimization

, 2023
Structure-based lead optimization is an open challenge in drug discovery, which is still largely driven by hypotheses and depends on the experience of medicinal chemists.
Geng, Chen, Duanhua, Cao, Xiaomin, Luo, Hualiang, Jiang, Xiaohong, Liu, Dingyan, Wang, Jie, Yu, Zhaojun, Li, Xutong, Li, Jie, Hu, Gang, Wang, Mingyue, Zheng, Xiangtai, Kong, Yanbei, Li   +13 more
core   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

A Folding-Docking-Affinity framework for protein-ligand binding affinity prediction

Communications Chemistry
Accurate protein-ligand binding affinity prediction is crucial in drug discovery. Existing methods are predominately docking-free, without explicitly considering atom-level interaction between proteins and ligands in scenarios where crystallized protein ...
Ming-Hsiu Wu, Ziqian Xie, Degui Zhi
doaj   +1 more source

The dataset for protein–RNA binding affinity [PDF]

Protein Science, 2013
AbstractWe have developed a non‐redundant protein–RNA binding benchmark dataset derived from the available protein–RNA structures in the Protein Database Bank. It consists of 73 complexes with measured binding affinity. The experimental conditions (pH and temperature) for binding affinity measurements are also listed in our dataset.
Xiufeng, Yang, Haotian, Li, Yangyu, Huang, Shiyong, Liu   +3 more
openaire   +2 more sources

The (Glg)ABCs of cyanobacteria: modelling of glycogen synthesis and functional divergence of glycogen synthases in Synechocystis sp. PCC 6803

FEBS Letters, EarlyView.
We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee, Dimitrios Bekiari, Sofia Doello, Karl Forchhammer   +3 more
wiley   +1 more source

Binding of bile acids by glutathione S-transferases from rat liver.

Journal of Lipid Research, 1990
Binding of bile acids and their sulfates and glucuronides by purified GSH S-transferases from rat liver was studied by 1-anilino-8-naphthalenesulfonate fluorescence inhibition, flow dialysis, and equilibrium dialysis.
H Takikawa, Y Sugiyama, N Kaplowitz
doaj   +1 more source