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Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
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Substructure searching methods: Old and new
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Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci980159jopenalex-snapshot
Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism
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Structure-Based Strategies for Drug Design and Discovery
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Virtual Screening in Drug Discovery
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Data Mining Approaches for Compound Selection and Iterative Screening
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Predicting the Polypharmacology of Drugs: Identifying New Uses through Chemoinformatics, Structural Informatics, and Molecular Modeling‐Based Approaches
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Similarity methods in chemoinformatics
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ChemInform Abstract: Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations.
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Improving the Search Performance of Extended Connectivity Fingerprints through Activity‐Oriented Feature Filtering and Application of a Bit‐Density‐Dependent Similarity Function
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Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types
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Combination Rules for Group Fusion in Similarity‐Based Virtual Screening
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Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
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Similarity‐Based Virtual Screening Using Bayesian Inference Network: Enhanced Search Using 2D Fingerprints and Multiple Reference Structures
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Review of statistical analyses in drug discovery and chemogenomics
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Similarity Searching Using 2D Structural Fingerprints
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Rapid in silico selection of an MCHR1 antagonists’ focused library from multi-million compounds’ repositories: biological evaluation
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A Method for Clustering and Screening of Long-dimensional Chemical Data Based on Fingerprints and Similarity Measurements
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Combining 2D and 3D in silico methods for rapid selection of potential PDE5 inhibitors from multimillion compounds’ repositories: biological evaluation
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Compound Selection Using Measures of Similarity and Dissimilarity
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Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
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Similarity-based virtual screening using 2D fingerprints
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Why do we need so many chemical similarity search methods?
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Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents
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Reoptimization of MDL Keys for Use in Drug Discovery
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Contribution of 2D and 3D Structural Features of Drug Molecules in the Prediction of Drug Profile Matching
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Combination of Similarity Rankings Using Data Fusion
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Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
inferred← citeshttps://doi.org/10.1021/ci900108dopenalex-snapshot
Development of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching
inferred← citeshttps://doi.org/10.1021/ci900159fopenalex-snapshot
Shannon Entropy-Based Fingerprint Similarity Search Strategy
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
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Chemical database techniques in drug discovery
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Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
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An Algorithm for the Building of Scaffold Fingerprints Graphs for the Calculation of Weighted Similarity Measurements
inferred← citeshttps://doi.org/10.1080/1062936021000058764openalex-snapshot
Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory
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The impact of chemoinformatics on drug discovery in the pharmaceutical industry
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New strategy for Turbo Similarity Searching: Implementation and testing
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Matching Contactless and Contact-Based Conventional Fingerprint Images for Biometrics Identification
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A Similarity‐based Data‐fusion Approach to the Visual Characterization and Comparison of Compound Databases
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Three‐Dimensional Protein–Ligand Interaction Scaling of Two‐Dimensional Fingerprints
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Computational Methodologies for Compound Database Searching that Utilize Experimental Protein–Ligand Interaction Information
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Consensus queries in ligand-based virtual screening experiments
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Statistical-based database fingerprint: chemical space dependent representation of compound databases
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Selection and testing of protein target focused compound libraries using chemoinformatics methods integrated with MTS biological assay
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Advances in 2D fingerprint similarity searching
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Combination of 2D/3D Ligand-Based Similarity Search in Rapid Virtual Screening from Multimillion Compound Repositories. Selection and Biological Evaluation of Potential PDE4 and PDE5 Inhibitors
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Rapid Identification of Potential Drug Candidates from Multi-Million Compounds’ Repositories. Combination of 2D Similarity Search with 3D Ligand/Structure Based Methods and In Vitro Screening
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Fingerprint Design And Engineering Strategies: Rationalizing And Improving Similarity Search Performance
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