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Novel, Potent, and Selective 5-HT3 Receptor Antagonists Based on the Arylpiperazine Skeleton: Synthesis, Structure, Biological Activity, and Comparative Molecular Field Analysis Studies
GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition
Further Studies on Imidazo[4,5-b]pyridine AT1 Angiotensin II Receptor Antagonists. Effectsof the Transformation of the 4-Phenylquinoline Backbone into 4-Phenylisoquinolinone or1-Phenylindene Scaffolds
Human Rhinovirus 3C Protease: Generation of Pharmacophore Models for Peptidicand Nonpeptidic Inhibitors and Their Application in Virtual Screening
Non-Peptide Angiotensin II Receptor Antagonists: Chemical Feature BasedPharmacophore Identification
The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery
Pharmacophore Identification, in Silico Screening, and Virtual Library Design forInhibitors of the Human Factor Xa
Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase)Inhibitors
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties
Molecular Basis of Peripheral vs Central Benzodiazepine Receptor Selectivityin a New Class of Peripheral Benzodiazepine Receptor Ligands Related toAlpidem
The Discovery of New 11β-Hydroxysteroid Dehydrogenase Type 1 Inhibitors by CommonFeature Pharmacophore Modeling and Virtual Screening
Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening
Synthesis and Pharmacological Evaluation of 1H-Imidazoles as Ligands for theEstrogen Receptor and Cytotoxic Inhibitors of the Cyclooxygenase
Pharmacophore Modeling, Docking, and Principal Component Analysis BasedClustering: Combined Computer-Assisted Approaches To Identify NewInhibitors of the Human Rhinovirus Coat Protein
Taspine: Bioactivity-Guided Isolation and Molecular Ligand−Target Insight of a PotentAcetylcholinesterase Inhibitor from Magnolia x soulangiana
On the Bioisosteric Potential of Diazines: Diazine Analogues of the CombinedThromboxane A2 Receptor Antagonist and Synthetase Inhibitor Ridogrel
Novel Potent and Selective Central 5-HT3 Receptor Ligands Provided withDifferent Intrinsic Efficacy. 1. Mapping the Central 5-HT3 Receptor BindingSite by Arylpiperazine Derivatives
Mapping and Fitting the Peripheral Benzodiazepine Receptor Binding Site byCarboxamide Derivatives. Comparison of Different Approaches to QuantitativeLigand−Receptor Interaction Modeling
Synthesis and Molecular Modeling of New1-Aryl-3-[4-arylpiperazin-1-yl]-1-propane Derivatives with High Affinity at theSerotonin Transporter and at 5-HT1A Receptors
Structure-Based Virtual Screening for the Discovery of Natural Inhibitors for Human Rhinovirus Coat Protein
The Identification of Ligand Features Essential for PXR Activation by PharmacophoreModeling
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiencyof Pharmacophore-Based and Shape-Based Approaches
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example
Discovery of High-Affinity Ligands of σ1 Receptor, ERG2, and EmopamilBinding Protein by Pharmacophore Modeling and Virtual Screening
On the Use of Chemical Function-Based Alignments as Input for 3D-QSAR
Influenza Virus Neuraminidase Inhibitors: Generation and Comparison ofStructure-Based and Common Feature Pharmacophore Hypotheses and TheirApplication in Virtual Screening
Structure-Based Pharmacophore Design and Virtual Screening for Novel AngiotensinConverting Enzyme 2 Inhibitors
Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D DatabaseSearch for Chemical Feature-Based Pharmacophore Models: One Application Study ofETA- and ETB-Selective Antagonists
Parallel Screening and Activity Profiling with HIV Protease InhibitorPharmacophore Models
Azinyl and Diazinyl Hydrazones Derived from Aryl N-Heteroaryl Ketones: Synthesis and Antiproliferative Activity,
Chemical Function Based Pharmacophore Generation of Endothelin-A SelectiveReceptor Antagonists
Parallel Screening: A Novel Concept in Pharmacophore Modeling and VirtualScreening
Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening
Impact of Scoring Functions on Enrichment in Docking-Based Virtual Screening: An Application Study on Renin Inhibitors
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Useas Virtual Screening Filters
Comparative Analysis of Protein-Bound Ligand Conformations with Respect toCatalyst's Conformational Space Subsampling Algorithms
Comparative Performance Assessment of the Conformational Model Generators Omegaand Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound LigandConformations
Acetylcholinesterase Inhibitory Activity of Scopolin and Scopoletin Discoveredby Virtual Screening of Natural Products
Discovery of Nonsteroidal 17β-Hydroxysteroid Dehydrogenase 1 Inhibitors by Pharmacophore-Based Screening of Virtual Compound Libraries
Inhibitors of prolyl endopeptidase: Characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR
Computer-Aided Molecular Modeling, Synthesis, and Biological Evaluation of 8-(Benzyloxy)-2-phenylpyrazolo[4,3-c]quinoline as a Novel Benzodiazepine Receptor Agonist Ligand
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