AI Medical Compendium Topic

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

Binding Sites

Showing 21 to 30 of 467 articles

Clear Filters

Improving generalizability of drug-target binding prediction by pre-trained multi-view molecular representations.

Bioinformatics (Oxford, England) 39776159
MOTIVATION: Most drugs start on their journey inside the body by binding the right target proteins. This is the reason that numerous efforts have been devoted to predicting the drug-target binding during drug development. However, the inherent divers...
Binding Sites Computational Biology Drug Discovery Humans Neural Networks, Computer Protein Binding Proteins
View on PubMed DOI

PharmRL: pharmacophore elucidation with deep geometric reinforcement learning.

BMC biology 39736736
BACKGROUND: Molecular interactions between proteins and their ligands are important for drug design. A pharmacophore consists of favorable molecular interactions in a protein binding site and can be utilized for virtual screening. Pharmacophores are ...
Algorithms Binding Sites Deep Learning Drug Design Humans Ligands Pharmacophore Proteins
View on PubMed DOI

MutualDTA: An Interpretable Drug-Target Affinity Prediction Model Leveraging Pretrained Models and Mutual Attention.

Journal of chemical information and modeling 39878060
Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing met...
Binding Sites Deep Learning Drug Discovery Humans Pharmaceutical Preparations Protein Binding Proteins
View on PubMed DOI

MAI-TargetFisher: A proteome-wide drug target prediction method synergetically enhanced by artificial intelligence and physical modeling.

Acta pharmacologica Sinica 39870848
Computational target identification plays a pivotal role in the drug development process. With the significant advancements of deep learning methods for protein structure prediction, the structural coverage of human proteome has increased substantial...
Algorithms Artificial Intelligence Binding Sites Databases, Protein Drug Discovery Humans Proteins Proteome
View on PubMed DOI

Deep Learning Approaches for the Prediction of Protein Functional Sites.

Molecules (Basel, Switzerland) 39860084
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...
Binding Sites Computational Biology Databases, Protein Deep Learning Humans Proteins Sequence Analysis, Protein
View on PubMed DOI

MVGNN-PPIS: A novel multi-view graph neural network for protein-protein interaction sites prediction based on Alphafold3-predicted structures and transfer learning.

International journal of biological macromolecules 39848362
Protein-protein interactions (PPI) are crucial for understanding numerous biological processes and pathogenic mechanisms. Identifying interaction sites is essential for biomedical research and targeted drug development. Compared to experimental metho...
Algorithms Binding Sites Computational Biology Graph Neural Networks Models, Molecular Neural Networks, Computer Protein Binding Protein Conformation Protein Interaction Mapping Proteins
View on PubMed DOI

DisDock: A Deep Learning Method for Metal Ion-Protein Redocking.

Proteins 39838957
The structures of metalloproteins are essential for comprehending their functions and interactions. The breakthrough of AlphaFold has made it possible to predict protein structures with experimental accuracy. However, the type of metal ion that a met...
Algorithms Binding Sites Computational Biology Databases, Protein Deep Learning Ions Ligands Metalloproteins Metals Molecular Docking Simulation Protein Binding Protein Conformation Software
View on PubMed DOI

MMPD-DTA: Integrating Multi-Modal Deep Learning with Pocket-Drug Graphs for Drug-Target Binding Affinity Prediction.

Journal of chemical information and modeling 39833138
Predicting drug-target binding affinity (DTA) is a crucial task in drug discovery research. Recent studies have demonstrated that pocket features and interactions between targets and drugs significantly improve the understanding of DTA. However, chal...
Binding Sites Deep Learning Drug Discovery Humans Pharmaceutical Preparations Protein Binding Proteins
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 39788787
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...
Binding Sites Databases, Protein Deep Learning Nucleotides Protein Binding Proteins
View on PubMed DOI

ProPr54 web server: predicting σ promoters and regulon with a hybrid convolutional and recurrent deep neural network.

NAR genomics and bioinformatics 39781509
σ serves as an unconventional sigma factor with a distinct mechanism of transcription initiation, which depends on the involvement of a transcription activator. This unique sigma factor σ is indispensable for orchestrating the transcription of genes ...
Bacterial Proteins Binding Sites Genome, Bacterial Internet Neural Networks, Computer Promoter Regions, Genetic Regulon RNA Polymerase Sigma 54 Sigma Factor Software
View on PubMed DOI
Popular Topics
Recent Journals