AIMC Topic: Amino Acid Sequence

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PICNIC accurately predicts condensate-forming proteins regardless of their structural disorder across organisms.

Nature communications
Biomolecular condensates are membraneless organelles that can concentrate hundreds of different proteins in cells to operate essential biological functions. However, accurate identification of their components remains challenging and biased towards p...

Rational design of potent phosphopeptide binders to endocrine Snk PBD domain by integrating machine learning optimization, molecular dynamics simulation, binding energetics rescoring, and in vitro affinity assay.

European biophysics journal : EBJ
Human Snk is an evolutionarily conserved serine/threonine kinase essential for the maintenance of endocrine stability. The protein consists of a N-terminal catalytic domain and a C-terminal polo-box domain (PBD) that determines subcellular localizati...

ParaAntiProt provides paratope prediction using antibody and protein language models.

Scientific reports
Efficiently predicting the paratope holds immense potential for enhancing antibody design, treating cancers and other serious diseases, and advancing personalized medicine. Although traditional methods are highly accurate, they are often time-consumi...

DeepKlapred: A deep learning framework for identifying protein lysine lactylation sites via multi-view feature fusion.

International journal of biological macromolecules
Lysine lactylation (Kla) is a post-translational modification (PTM) that holds significant importance in the regulation of various biological processes. While traditional experimental methods are highly accurate for identifying Kla sites, they are bo...

Rapid prediction of key residues for foldability by machine learning model enables the design of highly functional libraries with hyperstable constrained peptide scaffolds.

PLoS computational biology
Peptides are an emerging modality for developing therapeutics that can either agonize or antagonize cellular pathways associated with disease, yet peptides often suffer from poor chemical and physical stability, which limits their potential. However,...

Pred-AHCP: Robust Feature Selection-Enabled Sequence-Specific Prediction of Anti-Hepatitis C Peptides via Machine Learning.

Journal of chemical information and modeling
Every year, an estimated 1.5 million people worldwide contract Hepatitis C, a significant contributor to liver problems. Although many studies have explored machine learning's potential to predict antiviral peptides, very few have addressed the probl...

All-Atom Protein Sequence Design Based on Geometric Deep Learning.

Angewandte Chemie (International ed. in English)
Designing sequences for specific protein backbones is a key step in creating new functional proteins. Here, we introduce GeoSeqBuilder, a deep learning framework that integrates protein sequence generation with side chain conformation prediction to p...

Machine Learning Framework for Conotoxin Class and Molecular Target Prediction.

Toxins
Conotoxins are small and highly potent neurotoxic peptides derived from the venom of marine cone snails which have captured the interest of the scientific community due to their pharmacological potential. These toxins display significant sequence and...

Generative AI Models for the Protein Scaffold Filling Problem.

Journal of computational biology : a journal of computational molecular cell biology
De novo protein sequencing is an important problem in proteomics, playing a crucial role in understanding protein functions, drug discovery, design and evolutionary studies, etc. Top-down and bottom-up tandem mass spectrometry are popular approaches ...

Development of Peptide Identification System for ToF-SIMS Spectra Using Supervised Machine Learning.

Journal of the American Society for Mass Spectrometry
Time-of-flight secondary ion mass spectrometry (ToF-SIMS) data interpretation for organic materials is complicated because of various fragment ions produced from each molecule and the overlapping of certain mass peaks from different molecules. Fragme...