Protein Binding

De novo design of protein interactions with learned surface fingerprints.

Nature Apr 26, 2023

Physical interactions between proteins are essential for most biological processes governing life. However, the molecular determinants of such interactions have been challenging to understand, even as genomic, proteomic and structural data increase. ...

Binding Sites Proteins Synthetic Biology Deep Learning Protein Interaction Maps Protein Binding Proteomics Humans Computer Simulation

View on PubMed DOI

Targeting Protein-Protein Interfaces with Peptides: The Contribution of Chemical Combinatorial Peptide Library Approaches.

International journal of molecular sciences Apr 25, 2023

Protein-protein interfaces play fundamental roles in the molecular mechanisms underlying pathophysiological pathways and are important targets for the design of compounds of therapeutic interest. However, the identification of binding sites on protei...

Membrane Proteins Binding Sites Artificial Intelligence Protein Binding Peptides Peptide Library

View on PubMed DOI

Modulation of DNA-protein Interactions by Proximal Genetic Elements as Uncovered by Interpretable Deep Learning.

Journal of molecular biology Apr 24, 2023

Transcription factors (TF) recognize specific motifs in the genome that are typically 6-12 bp long to regulate various aspects of the cellular machinery. Presence of binding motifs and favorable genome accessibility are key drivers for a consistent T...

Deep Learning DNA Binding Sites Protein Binding Transcription Factors

View on PubMed DOI

PeSTo: parameter-free geometric deep learning for accurate prediction of protein binding interfaces.

Nature communications Apr 18, 2023

Proteins are essential molecular building blocks of life, responsible for most biological functions as a result of their specific molecular interactions. However, predicting their binding interfaces remains a challenge. In this study, we present a ...

Molecular Dynamics Simulation Computational Biology Deep Learning Proteins Protein Binding

View on PubMed DOI

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.

Molecular diversity Apr 6, 2023

Alzheimer's disease (AD) is a severe, growing, multifactorial disorder affecting millions of people worldwide characterized by cognitive decline and neurodegeneration. The accumulation of tau protein into paired helical filaments is one of the major ...

Protein Binding Molecular Dynamics Simulation Molecular Docking Simulation Drug Discovery Ligands tau Proteins Protein Aggregates Drug Evaluation, Preclinical Humans Alzheimer Disease Artificial Intelligence Computer Simulation

View on PubMed DOI

Self-Attention Based Neural Network for Predicting RNA-Protein Binding Sites.

IEEE/ACM transactions on computational biology and bioinformatics Apr 3, 2023

Proteins binding to Ribonucleic Acid (RNA) inside cells are called RNA-binding proteins (RBP), which play a crucial role in gene regulation. The identification of RNA-protein binding sites helps to understand the function of RBP better. Although many...

RNA Binding Sites Neural Networks, Computer Protein Binding

View on PubMed DOI

HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction.

Journal of chemical information and modeling Mar 29, 2023

Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for both drug discovery and protein engineering. We build upon these advanc...

Ligands Neural Networks, Computer Protein Binding Software Proteins

View on PubMed DOI

HeadTailTransfer: An efficient sampling method to improve the performance of graph neural network method in predicting sparse ncRNA-protein interactions.

Computers in biology and medicine Mar 15, 2023

Noncoding RNA (ncRNA) is a functional RNA derived from DNA transcription, and most transcribed genes are transcribed into ncRNA. ncRNA is not directly involved in the translation of proteins, but it can participate in gene expression in cells and aff...

Proteins Neural Networks, Computer RNA, Untranslated Machine Learning Protein Binding

View on PubMed DOI

Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility.

Journal of chemical information and modeling Mar 14, 2023

Protein-ligand docking is an essential tool in structure-based drug design with applications ranging from virtual high-throughput screening to pose prediction for lead optimization. Most docking programs for pose prediction are optimized for redockin...

Software Algorithms Ligands Protein Binding Molecular Docking Simulation Proteins Deep Learning

View on PubMed DOI

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures.

Journal of chemical information and modeling Mar 9, 2023

Machine learning-based protein structure prediction algorithms, such as RosettaFold and AlphaFold2, have greatly impacted the structural biology field, arousing a fair amount of discussion around their potential role in drug discovery. While there ar...

Protein Binding Proteins Ligands Protein Conformation Molecular Docking Simulation Algorithms Deep Learning

View on PubMed DOI

AI Medical Compendium Topic

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

De novo design of protein interactions with learned surface fingerprints.

Targeting Protein-Protein Interfaces with Peptides: The Contribution of Chemical Combinatorial Peptide Library Approaches.

Modulation of DNA-protein Interactions by Proximal Genetic Elements as Uncovered by Interpretable Deep Learning.

PeSTo: parameter-free geometric deep learning for accurate prediction of protein binding interfaces.

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.

Self-Attention Based Neural Network for Predicting RNA-Protein Binding Sites.

HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction.

HeadTailTransfer: An efficient sampling method to improve the performance of graph neural network method in predicting sparse ncRNA-protein interactions.

Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility.

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures.

Popular Topics

Recent Journals