AI Medical Compendium Topic

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

Protein Binding

Showing 251 to 260 of 810 articles

Clear Filters

EISA-Score: Element Interactive Surface Area Score for Protein-Ligand Binding Affinity Prediction.

Journal of chemical information and modeling Sep 15, 2022
Molecular surface representations have been advertised as a great tool to study protein structure and functions, including protein-ligand binding affinity modeling. However, the conventional surface-area-based methods fail to deliver a competitive pe...
Proteins Ligands Algorithms Protein Binding Machine Learning
View on PubMed DOI

Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.

Journal of chemical information and modeling Sep 13, 2022
The availability of AlphaFold2 has led to great excitement in the scientific community─particularly among drug hunters─due to the ability of the algorithm to predict protein structures with high accuracy. However, beyond globally accurate protein str...
Protein Binding Proteins Prospective Studies Deep Learning Models, Structural Ligands Thermodynamics Molecular Dynamics Simulation
View on PubMed DOI

TAMC: A deep-learning approach to predict motif-centric transcriptional factor binding activity based on ATAC-seq profile.

PLoS computational biology Sep 12, 2022
Determining transcriptional factor binding sites (TFBSs) is critical for understanding the molecular mechanisms regulating gene expression in different biological conditions. Biological assays designed to directly mapping TFBSs require large sample s...
Binding Sites Chromatin Immunoprecipitation Sequencing Deep Learning Protein Binding Transcription Factors
View on PubMed DOI

Effects of data quality and quantity on deep learning for protein-ligand binding affinity prediction.

Bioorganic & medicinal chemistry Sep 9, 2022
Prediction of protein-ligand binding affinities is crucial for computational drug discovery. A number of deep learning approaches have been developed in recent years to improve the accuracy of such affinity prediction. While the predicting power of t...
Ligands Data Accuracy Protein Binding Proteins Machine Learning Deep Learning
View on PubMed DOI

Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules.

Journal of chemical information and modeling Sep 9, 2022
Water molecules at the ligand-protein interfaces play crucial roles in the binding of the ligands, but the behavior of protein-bound water is largely ignored in many currently used machine learning (ML)-based scoring functions (SFs). In an attempt to...
Machine Learning Molecular Docking Simulation Proteins Ligands Water Protein Binding
View on PubMed DOI

-Complex-Based Machine Learning (HCML) for the Prediction of Protein-Protein Binding Affinity Changes upon Mutation.

Journal of chemical information and modeling Aug 30, 2022
Protein-protein interactions (PPIs) are involved in almost all biological processes in the cell. Understanding protein-protein interactions holds the key for the understanding of biological functions, diseases and the development of therapeutics. Rec...
Artificial Intelligence Machine Learning COVID-19 SARS-CoV-2 Humans Protein Binding Mutation
View on PubMed DOI

Improving the prediction of DNA-protein binding by integrating multi-scale dense convolutional network with fault-tolerant coding.

Analytical biochemistry Aug 29, 2022
Accurate prediction of DNA-protein binding (DPB) is of great biological significance for studying the regulatory mechanism of gene expression. In recent years, with the rapid development of deep learning techniques, advanced deep neural networks have...
Software Protein Binding Neural Networks, Computer DNA DNA-Binding Proteins
View on PubMed DOI

3D-RISM-AI: A Machine Learning Approach to Predict Protein-Ligand Binding Affinity Using 3D-RISM.

The journal of physical chemistry. B Aug 15, 2022
Hydration free energy (HFE) is a key factor in improving protein-ligand binding free energy (BFE) prediction accuracy. The HFE itself can be calculated using the three-dimensional reference interaction model (3D-RISM); however, the BFE predictions so...
Protein Binding Proteins Ligands Thermodynamics Artificial Intelligence Machine Learning
View on PubMed DOI

Predicting RBP Binding Sites of RNA With High-Order Encoding Features and CNN-BLSTM Hybrid Model.

IEEE/ACM transactions on computational biology and bioinformatics Aug 8, 2022
RNA binding protein (RBP) is extensively involved in various cellular regulatory processes through the interaction with RNAs. Capturing the RBP binding preferences is fundamental for revealing the pathogenesis of complex diseases. Many experimental d...
RNA Protein Binding Binding Sites Neural Networks, Computer RNA-Binding Proteins
View on PubMed DOI

DeepSeqPanII: An Interpretable Recurrent Neural Network Model With Attention Mechanism for Peptide-HLA Class II Binding Prediction.

IEEE/ACM transactions on computational biology and bioinformatics Aug 8, 2022
Human leukocyte antigen (HLA) complex molecules play an essential role in immune interactions by presenting peptides on the cell surface to T cells. With significant deep learning progress, a series of neural network-based models have been proposed a...
Protein Binding Histocompatibility Antigens Class I HLA Antigens Peptides Humans Neural Networks, Computer
View on PubMed DOI
Popular Topics
Recent Journals