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Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening
inferredcites →https://doi.org/10.1002/(sici)1521-3773(19991004)38:19<2896::aid-anie2896>3.0.co;2-3openalex-snapshot
Cascade Reactions in Quantitative Solid-State Syntheses
inferredcites →https://doi.org/10.1002/9783527616091.ch03openalex-snapshot
Crystallographic Databases: Search and Retrieval of Information from the Cambridge Structural Database
inferredcites →https://doi.org/10.1002/9783527616091.ch13openalex-snapshot
Structure Correlation and Ligand/Receptor Interactions
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New Allosteric Modulators of Metabotropic Glutamate Receptor 5 (mGluR5) Found by Ligand‐Based Virtual Screening
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Toward Semisynthetic Lipoproteins by Convergent Strategies Based on Click and Ligation Chemistry
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New Inhibitors of the Tat–TAR RNA Interaction Found with a “Fuzzy” Pharmacophore Model
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Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts
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Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
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Collection of Bioactive Reference Compounds for Focused Library Design
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A fast and efficient method to generate biologically relevant conformations
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Assessing the performance of OMEGA with respect to retrieving bioactive conformations
inferredcites →https://doi.org/10.1016/s1359-6446(01)02091-8openalex-snapshot
Virtual screening and fast automated docking methods
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Genome annotation techniques: new approaches and challenges
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Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Computer code for producing Eh-pH plots of equilibrium chemical systems
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Chemical Similarity Using Geometric Atom Pair Descriptors
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Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
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Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
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Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
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The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
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Fuzzy Pharmacophore Models from Molecular Alignments for Correlation-Vector-Based Virtual Screening
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Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
inferredcites →https://doi.org/10.1023/b:jcam.0000017375.61558.adopenalex-snapshot
Comparison of correlation vector methods for ligand-based similarity searching
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Ligand‐Based Virtual Screening
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Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand‐Based Virtual Screening Method
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Structure‐Based Pharmacophore Screening for Natural‐Product‐Derived PPARγ Agonists
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Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios
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Parallel synthesis of a series of non-functional ATP/NAD analogs with activity against trypanosomatid parasites
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In Silico Screening
inferred← citeshttps://doi.org/10.1016/j.cclet.2013.11.033openalex-snapshot
Pharmacophore-based design, synthesis, and biological evaluation of novel 3-((3,4-dichlorophenyl)(4-substituted benzyl)amino) propanamides as cholesteryl ester transfer protein (CETP) inhibitors
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MED-3DMC: A new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space
inferred← citeshttps://doi.org/10.1016/j.jocs.2015.10.003openalex-snapshot
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00221openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00779openalex-snapshot
Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening
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Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis
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Ligand Binding Mode Prediction by Docking: Mdm2/Mdmx Inhibitors as a Case Study
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Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space
inferred← citeshttps://doi.org/10.1021/ci700418fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct1003302openalex-snapshot
Computing Relative Free Energies of Solvation Using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange
inferred← citeshttps://doi.org/10.1021/ct2003786openalex-snapshot
Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange
inferred← citeshttps://doi.org/10.1039/c5cc07887copenalex-snapshot
Robust molecular representations for modelling and design derived from atomic partial charges
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Confab - Systematic generation of diverse low-energy conformers
inferred← citeshttps://doi.org/10.1186/1758-2946-4-28openalex-snapshot
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
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PubChem3D: conformer ensemble accuracy
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