AIMC Topic: Receptor, Adenosine A2A

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

Molecules (Basel, Switzerland) Jan 18, 2022
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...
Humans Machine Learning Algorithms Computer Simulation Drug Discovery Big Data Protein Binding Ligands Protein Conformation Receptor, Adenosine A2A Receptors, Opioid, kappa
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Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking.

PLoS computational biology Mar 19, 2021
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...
Humans Molecular Docking Simulation Drug Discovery Deep Learning Protein Binding Parkinson Disease Receptor, Adenosine A2A Adenosine A1 Receptor Antagonists Adenosine A2 Receptor Antagonists
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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.

Journal of chemical information and modeling Mar 5, 2019
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...
Molecular Docking Simulation Drug Design Deep Learning Drug Evaluation, Preclinical Ligands Catalytic Domain Small Molecule Libraries Receptor, Adenosine A2A
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Supervised machine learning and molecular docking modeling to identify potential Anti-Parkinson's agents.

Journal of molecular graphics & modelling Sep 1, 2025
Parkinson's disease is a neurodegenerative condition that affects the brain's neurons, and causes malfunction of nerve cells and their death. A neurotransmitter called dopamine interacts with the part of the brain in charge of coordination and moveme...
Humans Machine Learning Molecular Docking Simulation Protein Binding Parkinson Disease Supervised Machine Learning Ligands Antiparkinson Agents Receptor, Adenosine A2A
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