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Development of a Fingerprint Reduction Approach for Bayesian Similarity Searching Based on Kullback−Leibler Divergence Analysis
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cmdc.200700090openalex-snapshot
Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints
inferredcites →https://doi.org/10.1002/cmdc.200700199openalex-snapshot
Similarity Searching using Compound Class‐Specific Combinations of Substructures Found in Randomly Generated Molecular Fragment Populations
inferredcites →https://doi.org/10.1002/cmdc.200800408openalex-snapshot
Improving the Search Performance of Extended Connectivity Fingerprints through Activity‐Oriented Feature Filtering and Application of a Bit‐Density‐Dependent Similarity Function
inferredcites →https://doi.org/10.1007/s11030-006-9039-zopenalex-snapshot
Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1021/ci010248nopenalex-snapshot
Accurate Partitioning of Compounds Belonging to Diverse Activity Classes
inferredcites →https://doi.org/10.1021/ci0400819openalex-snapshot
Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening
inferredcites →https://doi.org/10.1021/ci049714+openalex-snapshot
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
inferredcites →https://doi.org/10.1021/ci0497861openalex-snapshot
Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease
inferredcites →https://doi.org/10.1021/ci0498719openalex-snapshot
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
inferredcites →https://doi.org/10.1021/ci050276wopenalex-snapshot
Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds
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/ci600280bopenalex-snapshot
Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces
inferredcites →https://doi.org/10.1021/ci600418uopenalex-snapshot
Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials
inferredcites →https://doi.org/10.1021/ci700333topenalex-snapshot
Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis
inferredcites →https://doi.org/10.1021/ci8002045openalex-snapshot
Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
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/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferredcites →https://doi.org/10.1111/j.1747-0285.2008.00723.xopenalex-snapshot
RelACCS‐FP: A Structural Minimalist Approach to Fingerprint Design
inferredcites →https://doi.org/10.1177/107385840000600408openalex-snapshot
The Multiplicity of Serotonin Receptors: Uselessly Diverse Molecules or an Embarrassment of Riches?
inferredcites →https://doi.org/10.2174/1386207013330670openalex-snapshot
BindingDB: A Web-Accessible Molecular Recognition Database
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/cmdc.200900243openalex-snapshot
Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types
inferred← citeshttps://doi.org/10.1002/cmdc.201000089openalex-snapshot
Rendering Conventional Molecular Fingerprints for Virtual Screening Independent of Molecular Complexity and Size Effects
inferred← citeshttps://doi.org/10.1002/cmdc.201000355openalex-snapshot
Development of Specific “Drug‐Like Property” Rules for Carboxylate‐Containing Oral Drug Candidates
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot
Pharmacophore-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_17openalex-snapshot
The Interweaving of Cheminformatics and HTS
inferred← citeshttps://doi.org/10.1007/s10822-013-9639-5openalex-snapshot
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality
inferred← citeshttps://doi.org/10.1007/s11030-017-9729-8openalex-snapshot
Practical application of the Average Information Content Maximization (AIC-MAX) algorithm: selection of the most important structural features for serotonin receptor ligands
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.06.003openalex-snapshot
Molecular crime scene investigation – dusting for fingerprints
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.06.013openalex-snapshot
Descriptors and their selection methods in QSAR analysis: paradigm for drug design
inferred← citeshttps://doi.org/10.1016/j.jpba.2019.112868openalex-snapshot
Quality consistency evaluation of Kudiezi Injection based on multivariate statistical analysis of the multidimensional chromatographic fingerprint
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00242openalex-snapshot
Differential Multimolecule Fingerprint for Similarity Search─Making Use of Active and Inactive Compound Sets in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci100319nopenalex-snapshot
Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis
inferred← citeshttps://doi.org/10.1021/ci200275mopenalex-snapshot
How Do 2D Fingerprints Detect Structurally Diverse Active Compounds? Revealing Compound Subset-Specific Fingerprint Features through Systematic Selection
inferred← citeshttps://doi.org/10.1021/ci300535xopenalex-snapshot
Visualization and Virtual Screening of the Chemical Universe Database GDB-17
inferred← citeshttps://doi.org/10.1021/ci4003206openalex-snapshot
Similarity Searching for Potent Compounds Using Feature Selection
inferred← citeshttps://doi.org/10.1021/ci900419kopenalex-snapshot
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation
inferred← citeshttps://doi.org/10.1080/17460441.2018.1465926openalex-snapshot
Progress with modeling activity landscapes in drug discovery
inferred← citeshttps://doi.org/10.1111/cbdd.12054openalex-snapshot
The Future of Virtual Compound Screening
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00930.xopenalex-snapshot
Reduction and Recombination of Fingerprints of Different Design Increase Compound Recall and the Structural Diversity of Hits
inferred← citeshttps://doi.org/10.1186/s13321-021-00506-2openalex-snapshot
Analysis of the effects of related fingerprints on molecular similarity using an eigenvalue entropy approach
inferred← citeshttps://doi.org/10.1371/journal.pone.0146666openalex-snapshot
Average Information Content Maximization—A New Approach for Fingerprint Hybridization and Reduction
inferred← citeshttps://doi.org/10.1517/17460441.2010.486830openalex-snapshot
Advances in 2D fingerprint similarity searching
inferred← citeshttps://doi.org/10.2477/jccj.2012-0002openalex-snapshot
Compression of Topological Fragment Spectra (TFS) for Accelerating Chemical Data Mining
inferred← citeshttps://doi.org/10.3390/info1020060openalex-snapshot
Application of Information—Theoretic Concepts in Chemoinformatics
inferred← citeshttps://doi.org/10.4155/fmc.12.126openalex-snapshot
Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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