AI Medical Compendium Topic

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

Receptor, Adenosine A2A

Showing 1 to 3 of 3 articles

Clear Filters

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.

Journal of chemical information and modeling 30785751
Here we show that Generative Topographic Mapping (GTM) can be used to explore the latent space of the SMILES-based autoencoders and generate focused molecular libraries of interest. We have built a sequence-to-sequence neural network with Bidirection...
Catalytic Domain Deep Learning Drug Design Drug Evaluation, Preclinical Ligands Molecular Docking Simulation Receptor, Adenosine A2A Small Molecule Libraries
View on PubMed DOI

Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking.

PLoS computational biology 33739970
Adenosine receptors (ARs) have been demonstrated to be potential therapeutic targets against Parkinson's disease (PD). In the present study, we describe a multistage virtual screening approach that identifies dual adenosine A1 and A2A receptor antago...
Adenosine A1 Receptor Antagonists Adenosine A2 Receptor Antagonists Deep Learning Drug Discovery Humans Molecular Docking Simulation Parkinson Disease Protein Binding Receptor, Adenosine A2A
View on PubMed DOI

Novel Big Data-Driven Machine Learning Models for Drug Discovery Application.

Molecules (Basel, Switzerland) 35163865
Most contemporary drug discovery projects start with a 'hit discovery' phase where small chemicals are identified that have the capacity to interact, in a chemical sense, with a protein target involved in a given disease. To assist and accelerate thi...
Algorithms Big Data Computer Simulation Drug Discovery Humans Ligands Machine Learning Protein Binding Protein Conformation Receptor, Adenosine A2A Receptors, Opioid, kappa
View on PubMed DOI
Popular Topics
Recent Journals