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A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
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Extended-Connectivity Fingerprints
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Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH)
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
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Dynamic Receptor-Based Pharmacophore Model Development and Its Application in Designing Novel HIV-1 Integrase Inhibitors
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Dynamic Pharmacophore Model Optimization: Identification of Novel HIV-1 Integrase Inhibitors
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
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Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications
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Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
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Developing a Dynamic Pharmacophore Model for HIV-1 Integrase
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Computations of Standard Binding Free Energies with Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1038/nsb0902-646openalex-snapshot
Molecular dynamics simulations of biomolecules
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Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations
inferredcites →https://doi.org/10.1074/jbc.m610523200openalex-snapshot
Combined Simulation and Mutagenesis Analyses Reveal the Involvement of Key Residues for Peroxisome Proliferator-activated Receptorα Helix 12 Dynamic Behavior
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The Protein Data Bank
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ChEMBL: a large-scale bioactivity database for drug discovery
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Probing the α‐Helical Structural Stability of Stapled p53 Peptides: Molecular Dynamics Simulations and Analysis
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A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a
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International Union of Pharmacology. LXI. Peroxisome Proliferator-Activated Receptors
inferredcites →https://doi.org/10.1145/1656274.1656280openalex-snapshot
KNIME - the Konstanz information miner
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The Role of PPARs in Cancer
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Peroxisome Proliferator-Activated Receptor Alpha Target Genes
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A statistical framework to evaluate virtual screening
inferredcites →https://doi.org/10.3390/ijms12129440openalex-snapshot
Dynamic Structure-Based Pharmacophore Model Development: A New and Effective Addition in the Histone Deacetylase 8 (HDAC8) Inhibitor Discovery
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PPAR-α as a Key Nutritional and Environmental Sensor for Metabolic Adaptation
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A QSAR study investigating the potential anti-HIV-1 effect of some Acyclovir and Ganciclovir analogs

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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A Computer-Based Methodology to Design Non-Standard Peptides Potentially Able to Prevent HOX-PBX1-Associated Cancer Diseases
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Virtual Screening Strategy and In Vitro Tests to Identify New Inhibitors of the Immunoproteasome
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