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Discovery of novel selective serotonin reuptake inhibitors through development of a protein-based pharmacophore.
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Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport.
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Discovery of novel histamine H4 and serotonin transporter ligands using the topological feature tree descriptor.
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Molecular basis for selective serotonin reuptake inhibition by the antidepressant agent fluoxetine (Prozac).
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LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake.
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Extracellular loops of the serotonin transporter act as a selectivity filter for drug binding.
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PharmRL: pharmacophore elucidation with deep geometric reinforcement learning.
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Perry Disease: Current Outlook and Advances in Drug Discovery Approach to Symptomatic Treatment.
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PharmRL: Pharmacophore elucidation with Deep Geometric Reinforcement Learning.
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Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development.
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Differentiated HT22 cells as a novel model for screening of serotonin reuptake inhibitors.
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In Silico Investigations into the Selectivity of Psychoactive and New Psychoactive Substances in Monoamine Transporters.
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An Application of Fit Quality to Screen MDM2/p53 Protein-Protein Interaction Inhibitors.
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3
Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures.
Nat Struct Mol Biol. 2009 Jun;16(6):652-7. doi: 10.1038/nsmb.1602. Epub 2009 May 10.
4
Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation.
Proc Natl Acad Sci U S A. 2009 Apr 7;106(14):5563-8. doi: 10.1073/pnas.0811322106. Epub 2009 Mar 23.
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Managing protein flexibility in docking and its applications.
Drug Discov Today. 2009 Apr;14(7-8):394-400. doi: 10.1016/j.drudis.2009.01.003. Epub 2009 Feb 3.
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A competitive inhibitor traps LeuT in an open-to-out conformation.
Science. 2008 Dec 12;322(5908):1655-61. doi: 10.1126/science.1166777.
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Binding of serotonin to the human serotonin transporter. Molecular modeling and experimental validation.
J Am Chem Soc. 2008 Mar 26;130(12):3853-65. doi: 10.1021/ja076403h. Epub 2008 Mar 4.
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Pharmacophore design and database searching for selective monoamine neurotransmitter transporter ligands.
J Mol Graph Model. 2008 Apr;26(7):1113-24. doi: 10.1016/j.jmgm.2007.10.003. Epub 2007 Oct 9.

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