Proteins

Structure-Based Approaches for Protein-Protein Interaction Prediction Using Machine Learning and Deep Learning.

Biomolecules Jan 17, 2025

Protein-Protein Interaction (PPI) prediction plays a pivotal role in understanding cellular processes and uncovering molecular mechanisms underlying health and disease. Structure-based PPI prediction has emerged as a robust alternative to sequence-ba...

Proteomics Proteins Humans Machine Learning Deep Learning Computational Biology Protein Conformation Protein Interaction Mapping

View on PubMed DOI

Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces.

Journal of chemical information and modeling Jan 16, 2025

Designing chemically novel and synthesizable ligands from the largest possible chemical space is a major issue in modern drug discovery to identify early hits that are easily amenable to medicinal chemistry optimization. Starting from the sole three-...

Indicators and Reagents Proteins Ligands Machine Learning Molecular Docking Simulation Drug Discovery

View on PubMed DOI

Targeting protein-ligand neosurfaces with a generalizable deep learning tool.

Nature Jan 15, 2025

Molecular recognition events between proteins drive biological processes in living systems. However, higher levels of mechanistic regulation have emerged, in which protein-protein interactions are conditioned to small molecules. Despite recent advanc...

Drug Design Deep Learning Proteins Bridged Bicyclo Compounds, Heterocyclic Humans Models, Molecular Ligands Protein Binding Proto-Oncogene Proteins c-bcl-2

View on PubMed DOI

Integrating CNN and Bi-LSTM for protein succinylation sites prediction based on Natural Language Processing technique.

Computers in biology and medicine Jan 10, 2025

Protein succinylation, a post-translational modification wherein a succinyl group (-CO-CH₂-CH₂-CO-) attaches to lysine residues, plays a critical regulatory role in cellular processes. Dysregulated succinylation has been implicated in the onset and p...

Succinic Acid Computational Biology Databases, Protein Proteins Protein Processing, Post-Translational Humans Natural Language Processing Neural Networks, Computer

View on PubMed DOI

Identifying Protein-Nucleotide Binding Residues via Grouped Multi-task Learning and Pre-trained Protein Language Models.

Journal of chemical information and modeling Jan 9, 2025

The accurate identification of protein-nucleotide binding residues is crucial for protein function annotation and drug discovery. Numerous computational methods have been proposed to predict these binding residues, achieving remarkable performance. H...

Databases, Protein Nucleotides Binding Sites Protein Binding Proteins Deep Learning

View on PubMed DOI

CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine Learning.

Journal of chemical information and modeling Jan 8, 2025

Targeted covalent inhibition is a powerful therapeutic modality in the drug discoverer's toolbox. Recent advances in covalent drug discovery, in particular, targeting cysteines, have led to significant breakthroughs for traditionally challenging targ...

Databases, Protein Models, Molecular Drug Discovery Proteins Cysteine Ligands Protein Conformation Humans Machine Learning

View on PubMed DOI

Meta-Learning Enables Complex Cluster-Specific Few-Shot Binding Affinity Prediction for Protein-Protein Interactions.

Journal of chemical information and modeling Jan 7, 2025

Predicting protein-protein interaction (PPI) binding affinities in unseen protein complex clusters is essential for elucidating complex protein interactions and for the targeted screening of peptide- or protein-based drugs. We introduce MCGLPPI++, a ...

Machine Learning Receptors, Antigen, T-Cell Protein Interaction Mapping Protein Binding Proteins

View on PubMed DOI

Deep Learning Approaches for the Prediction of Protein Functional Sites.

Molecules (Basel, Switzerland) Jan 7, 2025

Knowing which residues of a protein are important for its function is of paramount importance for understanding the molecular basis of this function and devising ways of modifying it for medical or biotechnological applications. Due to the difficulty...

Databases, Protein Computational Biology Binding Sites Humans Sequence Analysis, Protein Proteins Deep Learning

View on PubMed DOI

Data and AI-driven synthetic binding protein discovery.

Trends in pharmacological sciences Jan 3, 2025

Synthetic binding proteins (SBPs) are a class of protein binders that are artificially created and do not exist naturally. Their broad applications in tackling challenges of research, diagnostics, and therapeutics have garnered significant interest. ...

Protein Engineering Artificial Intelligence Proteins Humans Animals Models, Molecular Protein Binding Drug Discovery Computational Biology

View on PubMed DOI

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.

Journal of chemical theory and computation Jan 3, 2025

The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are several ti...

Machine Learning Protein Binding Quantum Theory Ligands Thermodynamics Proteins Molecular Dynamics Simulation

View on PubMed DOI

AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

Structure-Based Approaches for Protein-Protein Interaction Prediction Using Machine Learning and Deep Learning.

Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces.

Targeting protein-ligand neosurfaces with a generalizable deep learning tool.

Integrating CNN and Bi-LSTM for protein succinylation sites prediction based on Natural Language Processing technique.

Identifying Protein-Nucleotide Binding Residues via Grouped Multi-task Learning and Pre-trained Protein Language Models.

CovCysPredictor: Predicting Selective Covalently Modifiable Cysteines Using Protein Structure and Interpretable Machine Learning.

Meta-Learning Enables Complex Cluster-Specific Few-Shot Binding Affinity Prediction for Protein-Protein Interactions.

Deep Learning Approaches for the Prediction of Protein Functional Sites.

Data and AI-driven synthetic binding protein discovery.

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.

Popular Topics

Recent Journals