Protein Tyrosine Phosphatase, Non-Receptor Type 11

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Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors.

Molecular diversity 37552436

Discovery and development of a new drug to the market is a highly challenging and resource consuming process. Although, modern drug discovery technologies have enabled the rapid identification of lead compounds, translation of the lead compounds into...

Drug Discovery Enzyme Inhibitors Humans Machine Learning Models, Molecular Protein Tyrosine Phosphatase, Non-Receptor Type 11 Reproducibility of Results Small Molecule Libraries

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Study on the allosteric activation mechanism of SHP2 elastic network models and neural relational inference molecular dynamics simulation.

Physical chemistry chemical physics : PCCP 37621251

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...

Allosteric Regulation Artificial Intelligence Molecular Dynamics Simulation Programmed Cell Death 1 Receptor Protein Tyrosine Phosphatase, Non-Receptor Type 11

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Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning.

Molecules (Basel, Switzerland) 39795072

The src-homology 2 domain-containing phosphatase 2 (SHP2) is a human cytoplasmic protein tyrosine phosphatase that plays a crucial role in cellular signal transduction. Aberrant activation and mutations of SHP2 are associated with tumor growth and im...

Allosteric Regulation Enzyme Inhibitors Humans Machine Learning Molecular Dynamics Simulation Protein Binding Protein Conformation Protein Tyrosine Phosphatase, Non-Receptor Type 11

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Protein Tyrosine Phosphatase, Non-Receptor Type 11

Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors.

Study on the allosteric activation mechanism of SHP2 elastic network models and neural relational inference molecular dynamics simulation.

Study on SHP2 Conformational Transition and Structural Characterization of Its High-Potency Allosteric Inhibitors by Molecular Dynamics Simulations Combined with Machine Learning.

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