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Large-Scale Similarity Search Profiling of ChEMBL Compound Data Sets

https://doi.org/10.1021/ci200199u

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What this work says

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

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Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types

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Similarity-based virtual screening using 2D fingerprints

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The use of the area under the ROC curve in the evaluation of machine learning algorithms

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Targeting Multifunctional Proteins by Virtual Screening: Structurally Diverse Cytohesin Inhibitors with Differentiated Biological Functions

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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching

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Extended-Connectivity Fingerprints

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Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

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Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

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Critical Comparison of Virtual Screening Methods against the MUV Data Set

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Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

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Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information

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Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures

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Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening

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The Properties of Known Drugs. 1. Molecular Frameworks

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Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

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Reduction and Recombination of Fingerprints of Different Design Increase Compound Recall and the Structural Diversity of Hits

inferredcites →https://doi.org/10.4155/fmc.11.4openalex-snapshot

Effectiveness of 2D Fingerprints for Scaffold Hopping

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Additional file 1 of Effectiveness of molecular fingerprints for exploring the chemical space of natural products

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