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LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening

https://doi.org/10.1021/ci900204y
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What this work says

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

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Comparison of 2D Fingerprint Methods for Multiple‐Template Similarity Searching on Compound Activity Classes of Increasing Structural Diversity
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Basic Local Alignment Search Tool
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Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
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Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results
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What do we know and when do we know it?
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Managing bias in ROC curves
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Community benchmarks for virtual screening
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3D pharmacophore based virtual screening of T-type calcium channel blockers
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Similarity-based virtual screening using 2D fingerprints
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Assessing the performance of OMEGA with respect to retrieving bioactive conformations
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Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci025569topenalex-snapshot
Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
inferredcites →https://doi.org/10.1021/ci030287uopenalex-snapshot
Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
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Comparison of 2 D Similarity and 3 D Superposition. Application to Searching a Conformational Drug Database
inferredcites →https://doi.org/10.1021/ci050348jopenalex-snapshot
New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
inferredcites →https://doi.org/10.1021/ci050357sopenalex-snapshot
Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
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The Blue Obelisk—Interoperability in Chemical Informatics
inferredcites →https://doi.org/10.1021/ci060084gopenalex-snapshot
Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations
inferredcites →https://doi.org/10.1021/ci600303bopenalex-snapshot
Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds
inferredcites →https://doi.org/10.1021/ci700031vopenalex-snapshot
MED-SuMoLig: A New Ligand-Based Screening Tool for Efficient Scaffold Hopping
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci700415gopenalex-snapshot
Comparison of Ligand-Based and Receptor-Based Virtual Screening of HIV Entry Inhibitors for the CXCR4 and CCR5 Receptors Using 3D Ligand Shape Matching and Ligand−Receptor Docking
inferredcites →https://doi.org/10.1021/ci700461sopenalex-snapshot
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
inferredcites →https://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferredcites →https://doi.org/10.1021/ci800289yopenalex-snapshot
Binding Site Similarity Analysis for the Functional Classification of the Protein Kinase Family
inferredcites →https://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferredcites →https://doi.org/10.1021/ci950169+openalex-snapshot
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
inferredcites →https://doi.org/10.1021/jm040163oopenalex-snapshot
A Shape-Based 3-D Scaffold Hopping Method and Its Application to a Bacterial Protein−Protein Interaction
inferredcites →https://doi.org/10.1021/jm049069yopenalex-snapshot
Scaffold Hopping with Molecular Field Points: Identification of a Cholecystokinin-2 (CCK2) Receptor Pharmacophore and Its Use in the Design of a Prototypical Series of Pyrrole- and Imidazole-Based CCK2 Antagonists
inferredcites →https://doi.org/10.1021/jm049611iopenalex-snapshot
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT 3D)
inferredcites →https://doi.org/10.1021/jm050090oopenalex-snapshot
Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm0600794openalex-snapshot
The Discovery of New 11β-Hydroxysteroid Dehydrogenase Type 1 Inhibitors by Common Feature Pharmacophore Modeling and Virtual Screening
inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm060763iopenalex-snapshot
Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061259gopenalex-snapshot
SHOP: Scaffold HOPping by GRID-Based Similarity Searches
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1038/nsb770openalex-snapshot
Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site
inferredcites →https://doi.org/10.1039/b409865jopenalex-snapshot
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
inferredcites →https://doi.org/10.1093/bioinformatics/btp035openalex-snapshot
The protein–small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank

What points at this work

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

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Molecular Fields to Assess Recognition Forces and Property Spaces☆
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‘Fuzziness’ in pharmacophore-based virtual screening and de novo design
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