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Protein Kinases

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Computational Phosphorylation Network Reconstruction: An Update on Methods and Resources.

Methods in molecular biology (Clifton, N.J.)
Most proteins undergo some form of modification after translation, and phosphorylation is one of the most relevant and ubiquitous post-translational modifications. The succession of protein phosphorylation and dephosphorylation catalyzed by protein k...

Prediction of kinase inhibitors binding modes with machine learning and reduced descriptor sets.

Scientific reports
Protein kinases are receiving wide research interest, from drug perspective, due to their important roles in human body. Available kinase-inhibitor data, including crystallized structures, revealed many details about the mechanism of inhibition and b...

Robotic Assay for Drought (RoAD): an automated phenotyping system for brassinosteroid and drought responses.

The Plant journal : for cell and molecular biology
Brassinosteroids (BRs) are a group of plant steroid hormones involved in regulating growth, development, and stress responses. Many components of the BR pathway have previously been identified and characterized. However, BR phenotyping experiments ar...

Kinase Inhibitor Scaffold Hopping with Deep Learning Approaches.

Journal of chemical information and modeling
The protein kinase family contains many promising drug targets. Many kinase inhibitors target the ATP-binding pocket, leading to approved drugs in past decades. Scaffold hopping is an effective approach for drug design. The kinase ATP-binding pocket ...

Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction.

Briefings in bioinformatics
Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binds to a drug target and prioritize top ligands from ...

A Pretrained ELECTRA Model for Kinase-Specific Phosphorylation Site Prediction.

Methods in molecular biology (Clifton, N.J.)
Phosphorylation plays a vital role in signal transduction and cell cycle. Identifying and understanding phosphorylation through machine-learning methods has a long history. However, existing methods only learn representations of a protein sequence se...

A novel graph convolutional neural network for predicting interaction sites on protein kinase inhibitors in phosphorylation.

Scientific reports
Protein kinase-inhibitor interactions are key to the phosphorylation of proteins involved in cell proliferation, differentiation, and apoptosis, which shows the importance of binding mechanism research and kinase inhibitor design. In this study, a no...

Discovery of moiety preference by Shapley value in protein kinase family using random forest models.

BMC bioinformatics
BACKGROUND: Human protein kinases play important roles in cancers, are highly co-regulated by kinase families rather than a single kinase, and complementarily regulate signaling pathways. Even though there are > 100,000 protein kinase inhibitors, onl...

Kinases on Double Duty: A Review of UniProtKB Annotated Bifunctionality within the Kinome.

Biomolecules
Phosphorylation facilitates the regulation of all fundamental biological processes, which has triggered extensive research of protein kinases and their roles in human health and disease. In addition to their phosphotransferase activity, certain kinas...

Large-Scale Modeling of Sparse Protein Kinase Activity Data.

Journal of chemical information and modeling
Protein kinases are a protein family that plays an important role in several complex diseases such as cancer and cardiovascular and immunological diseases. Protein kinases have conserved ATP binding sites, which when targeted can lead to similar acti...