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Journal of Chemical Information and Modeling, ISSN 1549-9596, 04/2018, Volume 58, Issue 4, p. 784
The ability to target protein–protein interactions (PPIs) with small molecule inhibitors offers great promise in expanding the druggable target space and... 
Enzymes | Solvents | Inhibitor drugs | RNA-protein interactions | Interleukin | Hot spots | Chemical compounds | Molecular chains | Proteins | Receptors | Inhibitors | Simulation | Acetonitrile
Journal Article
Journal of Computer - Aided Molecular Design, ISSN 0920-654X, 10/2016, Volume 30, Issue 10, p. 863
In this work, we present a case study to explore the challenges associated with finding novel molecules for a receptor that has been studied in depth and has a... 
Molecules | Chemical compounds | Binding sites | Data bases | Crystal structure
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2014, Volume 54, Issue 6, p. 1737
  A major challenge in structure-based virtual screening (VS) involves the treatment of explicit water molecules during docking in order to improve the... 
Molecules | Simulation | Hydrogen | Crystallography | Chemical compounds | Crystal structure
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 06/2014, Volume 54, Issue 6, pp. 1737 - 1746
A major challenge in structure-based virtual screening (VS) involves the treatment of explicit water molecules during docking in order to improve the... 
Adenosine A2 Receptor Antagonists - pharmacology | Humans | Drug Design | Water - chemistry | Water - metabolism | Protein Binding | Receptor, Adenosine A2A - chemistry | Ligands | Molecular Docking Simulation | Receptor, Adenosine A2A - metabolism | Binding Sites | Adenosine A2 Receptor Antagonists - chemistry
Journal Article
Journal of Biological Chemistry, ISSN 0021-9258, 03/2010, Volume 285, Issue 10, pp. 7794 - 7804
Journal Article
Journal of computer-aided molecular design, 10/2016, Volume 30, Issue 10, p. 863
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2016, Volume 30, Issue 10, pp. 863 - 874
In this work, we present a case study to explore the challenges associated with finding novel molecules for a receptor that has been studied in depth and has a... 
Chemistry | Physical Chemistry | Adenosine A 2A receptor | Virtual screening | Explicit water | Novel ligand | Animal Anatomy / Morphology / Histology | Diverse chemical space | Computer Applications in Chemistry | receptor | Adenosine A | Adenosine A2A receptor
Journal Article
P L o S Biology (Print), ISSN 1544-9173, 01/2010, Volume 8, Issue 1, p. e1000283
Journal Article
PLoS Biology, ISSN 1544-9173, 01/2010, Volume 8, Issue 1
  The endosomal pathway in neuronal dendrites is essential for membrane receptor trafficking and proper synaptic function and plasticity. However, the... 
Proteins | Specialization | Microscopy | Neurons | Research & development--R&D | Information storage | Cell adhesion & migration
Journal Article
ACS Omega, ISSN 2470-1343, 08/2016, Volume 1, Issue 2, pp. 293 - 304
The rapid growth of structural information for G-protein-coupled receptors (GPCRs) has led to a greater understanding of their structure, function,... 
MOLECULAR-DYNAMICS | PROTEIN-COUPLED RECEPTOR | ACCURATE DOCKING | DRUG DISCOVERY | REPLICA-EXCHANGE | FORCE-FIELD | ANTI-HIV AGENTS | VIRTUAL SCREENING ENRICHMENTS | A(2B) RECEPTOR | CHEMISTRY, MULTIDISCIPLINARY | A(2A) ADENOSINE RECEPTOR
Journal Article
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