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Identification of Novel Serotonin Transporter Compounds by Virtual Screening
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
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Evidence for noncompetitive modulation of substrate‐induced serotonin release
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Biased Probability Monte Carlo Conformational Searches and Electrostatic Calculations for Peptides and Proteins
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Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction
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Discovery of a new series of monoamine reuptake inhibitors, the 1-amino-3-(1H-indol-1-yl)-3-phenylpropan-2-ols
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Molecule-pharmacophore superpositioning and pattern matching in computational drug design
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Pharmacophore modeling and applications in drug discovery: challenges and recent advances
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Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol
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Synthesis and biological evaluation of novel pyrrolidine-2,5-dione derivatives as potential antidepressant agents. Part 1
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Pharmacophore design and database searching for selective monoamine neurotransmitter transporter ligands
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The Mechanism of a Neurotransmitter:Sodium Symporter—Inward Release of Na+ and Substrate Is Triggered by Substrate in a Second Binding Site
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Identification of an allosteric modulator of the serotonin transporter with novel mechanism of action
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Flexible ligand docking to multiple receptor conformations: a practical alternative
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Second-generation SSRIs: human monoamine transporter binding profile of escitalopram and R-fluoxetine
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Neurotransmitter Receptor and Transporter Binding Profile of Antidepressants and Their Metabolites
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Interactions of Tryptamine Derivatives with Serotonin Transporter Species Variants Implicate Transmembrane Domain I in Substrate Recognition
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Pharmacophore-based discovery of 3,4-disubstituted pyrrolidines as a novel class of monoamine transporter inhibitors
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Pharmacophore-Based discovery of substituted pyridines as novel dopamine transporter inhibitors
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Structural Origins of Nitroxide Side Chain Dynamics on Membrane Protein α-Helical Sites,
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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
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Discovery of Novel Selective Serotonin Reuptake Inhibitors through Development of a Protein-Based Pharmacophore
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Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor
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ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader
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Identification of Common Functional Configurations Among Molecules
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Identification of a Novel Selective Serotonin Reuptake Inhibitor by Coupling Monoamine Transporter-Based Virtual Screening and Rational Molecular Hybridization
inferredcites →https://doi.org/10.1021/cn900032uopenalex-snapshot
Receptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High-Throughput Docking and Pharmacophore Modeling
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Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation
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Molecular Properties That Influence the Oral Bioavailability of Drug Candidates
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Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications
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Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking
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Discovery of a Novel Dopamine Transporter Inhibitor, 4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-Methylphenyl Ketone, as a Potential Cocaine Antagonist through 3D-Database Pharmacophore Searching. Molecular Modeling, Structure−Activity Relationships, and Behavioral Pharmacological Studies
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Bioenergetics of Neurotransmitter Transport
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Insights into transport mechanism from LeuT engineered to transport tryptophan
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Substrate binds in the S1 site of the F253A mutant of LeuT, a neurotransmitter sodium symporter homologue
inferredcites →https://doi.org/10.1038/nature03978openalex-snapshot
Crystal structure of a bacterial homologue of Na+/Cl--dependent neurotransmitter transporters
inferredcites →https://doi.org/10.1038/nature06038openalex-snapshot
Antidepressant binding site in a bacterial homologue of neurotransmitter transporters
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Unlocking the molecular secrets of sodium-coupled transporters
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Single-molecule dynamics of gating in a neurotransmitter transporter homologue
inferredcites →https://doi.org/10.1038/nature09581openalex-snapshot
Neurotransmitter/sodium symporter orthologue LeuT has a single high-affinity substrate site
inferredcites →https://doi.org/10.1038/nature09971openalex-snapshot
Substrate-modulated gating dynamics in a Na+-coupled neurotransmitter transporter homologue
inferredcites →https://doi.org/10.1038/nature10737openalex-snapshot
X-ray structures of LeuT in substrate-free outward-open and apo inward-open states
inferredcites →https://doi.org/10.1038/nature12533openalex-snapshot
X-ray structure of dopamine transporter elucidates antidepressant mechanism
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Structural basis for action by diverse antidepressants on biogenic amine transporters
inferredcites →https://doi.org/10.1038/nsmb.1602openalex-snapshot
Antidepressant specificity of serotonin transporter suggested by three LeuT–SSRI structures
inferredcites →https://doi.org/10.1038/nsmb.2215openalex-snapshot
Structures of LeuT in bicelles define conformation and substrate binding in a membrane-like context
inferredcites →https://doi.org/10.1038/sj.mp.4000728openalex-snapshot
Neurotransmitter transporters: fruitful targets for CNS drug discovery
inferredcites →https://doi.org/10.1039/c0cp00151aopenalex-snapshot
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
inferredcites →https://doi.org/10.1073/pnas.0804659105openalex-snapshot
Mechanism for alternating access in neurotransmitter transporters
inferredcites →https://doi.org/10.1073/pnas.0811322106openalex-snapshot
Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation
inferredcites →https://doi.org/10.1073/pnas.1106030108openalex-snapshot
Structure-based discovery of prescription drugs that interact with the norepinephrine transporter, NET
inferredcites →https://doi.org/10.1074/jbc.m109.045401openalex-snapshot
Binding and Orientation of Tricyclic Antidepressants within the Central Substrate Site of the Human Serotonin Transporter
inferredcites →https://doi.org/10.1074/jbc.m109.072587openalex-snapshot
Mutational Mapping and Modeling of the Binding Site for (S)-Citalopram in the Human Serotonin Transporter
inferredcites →https://doi.org/10.1074/jbc.m109.088138openalex-snapshot
Structural Analysis of the Extracellular Entrance to the Serotonin Transporter Permeation Pathway
inferredcites →https://doi.org/10.1074/jbc.m602438200openalex-snapshot
State-dependent Conformations of the Translocation Pathway in the Tyrosine Transporter Tyt1, a Novel Neurotransmitter:Sodium Symporter from Fusobacterium nucleatum
inferredcites →https://doi.org/10.1074/jbc.m605468200openalex-snapshot
The Cytoplasmic Substrate Permeation Pathway of Serotonin Transporter
inferredcites →https://doi.org/10.1074/jbc.m611705200openalex-snapshot
Selective Amino Acid Substitutions Convert the Creatine Transporter to a γ-Aminobutyric Acid Transporter
inferredcites →https://doi.org/10.1074/mcp.m400159-mcp200openalex-snapshot
Pocketome via Comprehensive Identification and Classification of Ligand Binding Envelopes
inferredcites →https://doi.org/10.1093/nar/gkj001openalex-snapshot
TCDB: the Transporter Classification Database for membrane transport protein analyses and information
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
inferredcites →https://doi.org/10.1124/mol.106.026120openalex-snapshot
A Comprehensive Structure-Based Alignment of Prokaryotic and Eukaryotic Neurotransmitter/Na+ Symporters (NSS) Aids in the Use of the LeuT Structure to Probe NSS Structure and Function
inferredcites →https://doi.org/10.1126/science.1147614openalex-snapshot
LeuT-Desipramine Structure Reveals How Antidepressants Block Neurotransmitter Reuptake
inferredcites →https://doi.org/10.1126/science.1166777openalex-snapshot
A Competitive Inhibitor Traps LeuT in an Open-to-Out Conformation
inferredcites →https://doi.org/10.1371/journal.pcbi.1002909openalex-snapshot
Mutational Analysis of the High-Affinity Zinc Binding Site Validates a Refined Human Dopamine Transporter Homology Model
inferredcites →https://doi.org/10.1523/jneurosci.0440-09.2009openalex-snapshot
Fluoxetine (Prozac) Binding to Serotonin Transporter Is Modulated by Chloride and Conformational Changes
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Transmembrane Domain I Contributes to the Permeation Pathway for Serotonin and Ions in the Serotonin Transporter
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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LBVS: an online platform for ligand-based virtual screening using publicly accessible databases
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Practical application of the Average Information Content Maximization (AIC-MAX) algorithm: selection of the most important structural features for serotonin receptor ligands
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Computational studies to predict or explain G protein coupled receptor polypharmacology
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From Homology Models to a Set of Predictive Binding Pockets–a 5-HT1A Receptor Case Study
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Exploring Simple Drug Scaffolds from the Generated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology
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Focus on Human Monoamine Transporter Selectivity. New Human DAT and NET Models, Experimental Validation, and SERT Affinity Exploration
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Discovery of Novel-Scaffold Monoamine Transporter Ligands via in Silico Screening with the S1 Pocket of the Serotonin Transporter
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