AIMC Topic: Allosteric Regulation
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Integrating machine learning and high throughput screening for the discovery of allosteric AKT1 inhibitors.
Journal of biomolecular structure & dynamics
Dec 14, 2023
Evidence from clinical and experimental investigations reveals the role of AKT in oral cancer, which has led to the development of therapeutic and pharmacological medications for inhibiting AKT protein. Despite prodigious effort, researchers are sear...
Structural insights into gating mechanism and allosteric regulation of NMDA receptors.
Current opinion in neurobiology
Nov 9, 2023
N-methyl-d-aspartate receptors (NMDARs) belong to the ionotropic glutamate receptors (iGluRs) superfamily and act as coincidence detectors that are crucial to neuronal development and synaptic plasticity. They typically assemble as heterotetramers of...
Study on the allosteric activation mechanism of SHP2 elastic network models and neural relational inference molecular dynamics simulation.
Physical chemistry chemical physics : PCCP
Sep 13, 2023
As a ubiquitous protein tyrosine phosphatase, SHP2 is involved in PD-1/PD-L1 mediated tumor immune escape and undergoes substantial conformational changes. Therefore, it is considered an ideal target for tumor intervention. However, the allosteric me...
-derived postbiotics inhibited digestion of triglycerides, glycerol phospholipids and sterol lipids allosteric regulation of BSSL, PTL and PLA2 to prevent obesity: perspectives on deep learning integrated multi-omics.
Food & function
Aug 14, 2023
The anti-obesity potential of probiotics has been widely reported, however their utilization in high-risk patients and potential adverse reactions have led researchers to focus their attention on postbiotics. Herein, pseudo-targeted lipidomics linked...
Research and Evaluation of the Allosteric Protein-Specific Force Field Based on a Pre-Training Deep Learning Model.
Journal of chemical information and modeling
Apr 14, 2023
Allosteric modulators are important regulation elements that bind the allosteric site beyond the active site, leading to the changes in dynamic and/or thermodynamic properties of the protein. Allosteric modulators have been a considerable interest as...
AlphaFold, allosteric, and orthosteric drug discovery: Ways forward.
Drug discovery today
Mar 11, 2023
Drug discovery is arguably a highly challenging and significant interdisciplinary aim. The stunning success of the artificial intelligence-powered AlphaFold, whose latest version is buttressed by an innovative machine-learning approach that integrate...
Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches.
Journal of chemical information and modeling
Feb 24, 2023
Allosteric mechanisms are commonly employed regulatory tools used by proteins to orchestrate complex biochemical processes and control communications in cells. The quantitative understanding and characterization of allosteric molecular events are amo...
Deep mutational scanning and machine learning reveal structural and molecular rules governing allosteric hotspots in homologous proteins.
eLife
Oct 13, 2022
A fundamental question in protein science is where allosteric hotspots - residues critical for allosteric signaling - are located, and what properties differentiate them. We carried out deep mutational scanning (DMS) of four homologous bacterial allo...
AlphaFold, Artificial Intelligence (AI), and Allostery.
The journal of physical chemistry. B
Aug 17, 2022
AlphaFold has burst into our lives. A powerful algorithm that underscores the strength of biological sequence data and artificial intelligence (AI). AlphaFold has appended projects and research directions. The database it has been creating promises a...
Machine Learning Prediction of Allosteric Drug Activity from Molecular Dynamics.
The journal of physical chemistry letters
Apr 12, 2021
Allosteric drugs have been attracting increasing interest over the past few years. In this context, it is common practice to use high-throughput screening for the discovery of non-natural allosteric drugs. While the discovery stage is supported by a ...
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