AIMC Topic: Proteins

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Extracting Residue Solvent Exposure from Covalent Labeling Data with Machine Learning: A Hybrid Approach for Protein Structure Prediction.

Journal of the American Society for Mass Spectrometry
Hydroxyl radical protein footprinting (HRPF) coupled with mass spectrometry yields information about residue solvent exposure and protein topology. However, data from these experiments are sparse and require computational interpretation to generate u...

Predicting Protein Function in the AI and Big Data Era.

Biochemistry
It is an exciting time for researchers working to link proteins to their functions. Most techniques for extracting functional information from genomic sequences were developed several years ago, with major progress driven by the availability of big d...

DeepAllo: allosteric site prediction using protein language model (pLM) with multitask learning.

Bioinformatics (Oxford, England)
MOTIVATION: Allostery, the process by which binding at one site perturbs a distant site, is being rendered as a key focus in the field of drug development with its substantial impact on protein function. The identification of allosteric pockets (site...

The signed two-space proximity model for learning representations in protein-protein interaction networks.

Bioinformatics (Oxford, England)
MOTIVATION: Accurately predicting complex protein-protein interactions (PPIs) is crucial for decoding biological processes, from cellular functioning to disease mechanisms. However, experimental methods for determining PPIs are computationally expens...

Computational methods for modeling protein-protein interactions in the AI era: Current status and future directions.

Drug discovery today
The modeling of protein-protein interactions (PPIs) has been revolutionized by artificial intelligence, with deep learning and end-to-end frameworks such as AlphaFold and its derivatives now dominating the field. This review surveys the current compu...

Characterization of conformational flexibility in protein structures by applying artificial intelligence to molecular modeling.

Journal of structural biology
Recent AI applications have revolutionized the modeling of structurally unresolved protein regions, thereby complementing traditional computational methods. These state-of-the-art techniques can generate numerous candidate structures, significantly e...

Predicting Mutation-Disease Associations Through Protein Interactions Via Deep Learning.

IEEE journal of biomedical and health informatics
Disease is one of the primary factors affecting life activities, with complex etiologies often influenced by gene expression and mutation. Currently, wet lab experiments have analyzed the mechanisms of mutations, but these are usually limited by the ...

Protein function prediction using GO similarity-based heterogeneous network propagation.

Scientific reports
Protein function prediction is a fundamental cornerstone in bioinformatics, providing critical insights into biological processes and disease mechanisms. Despite significant advances, challenges persist due to data sparsity and functional ambiguity. ...

DeepDTAGen: a multitask deep learning framework for drug-target affinity prediction and target-aware drugs generation.

Nature communications
Identifying novel drugs that can interact with target proteins is a highly challenging, time-consuming, and costly task in drug discovery and development. Numerous machine learning-based models have recently been utilized to accelerate the drug disco...

AI-Assisted Protein-Peptide Complex Prediction in a Practical Setting.

Journal of computational chemistry
Accurate prediction of protein-peptide complex structures plays a critical role in structure-based drug design, including antibody design. Most peptide-docking benchmark studies were conducted using crystal structures of protein-peptide complexes; as...