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Turbo similarity searching: Effect of fingerprint and dataset on virtual‐screening performance
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613083openalex-snapshot
Virtual Screening for Bioactive Molecules
inferredcites →https://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferredcites →https://doi.org/10.1002/qsar.19890080207openalex-snapshot
Comparison of Fragment Weighting Schemes for Substructural Analysis
inferredcites →https://doi.org/10.1002/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferredcites →https://doi.org/10.1002/qsar.200610084openalex-snapshot
Enhancing the Effectiveness of Ligand‐Based Virtual Screening Using Data Fusion
inferredcites →https://doi.org/10.1002/qsar.200610097openalex-snapshot
Similarity Metrics and Descriptor Spaces – Which Combinations to Choose?
inferredcites →https://doi.org/10.1007/978-1-4020-6291-9openalex-snapshot
An Introduction To Chemoinformatics
inferredcites →https://doi.org/10.1007/s10822-008-9196-5openalex-snapshot
Recommendations for evaluation of computational methods
inferredcites →https://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
Molecular similarity and diversity in chemoinformatics: From theory to applications
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/10.1016/s1093-3263(00)00061-9openalex-snapshot
Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures
inferredcites →https://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferredcites →https://doi.org/10.1016/s1574-1400(06)02008-1openalex-snapshot
Chapter 8 Machine Learning in Computational Chemistry
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/ci034243xopenalex-snapshot
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure
inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci0500132openalex-snapshot
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
inferredcites →https://doi.org/10.1021/ci050347ropenalex-snapshot
Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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/ci600426eopenalex-snapshot
Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
inferredcites →https://doi.org/10.1021/ci7003384openalex-snapshot
Hidden Active Information in a Random Compound Library: Extraction Using a Pseudo-Structure−Activity Relationship Model
inferredcites →https://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferredcites →https://doi.org/10.1021/ci8000259openalex-snapshot
Quantifying the Relationships among Drug Classes
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm030363kopenalex-snapshot
Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results
inferredcites →https://doi.org/10.1021/jm050316nopenalex-snapshot
Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
inferredcites →https://doi.org/10.1021/jm050468iopenalex-snapshot
Scaffold Hopping through Virtual Screening Using 2D and 3D Similarity Descriptors: Ranking, Voting, and Consensus Scoring
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/bfgp/1.1.109openalex-snapshot
Virtual Screening: An Alternative or Complement to High Throughput Screening?
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.1177/0165551507084631openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferredcites →https://doi.org/10.1201/9781420028775openalex-snapshot
Virtual Screening in Drug Discovery
inferredcites →https://doi.org/10.1517/17460441.2.4.423openalex-snapshot
Chemical similarity searches: when is complexity justified?
inferredcites →https://doi.org/10.2174/1386207043328706openalex-snapshot
Virtual Screening Methods that Complement HTS
inferredcites →https://doi.org/10.2174/1568026053828411openalex-snapshot
Components of Successful Lead Generation
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/minf.201000050openalex-snapshot
Combination Rules for Group Fusion in Similarity‐Based Virtual Screening
inferred← citeshttps://doi.org/10.1002/minf.201300021openalex-snapshot
Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity
inferred← citeshttps://doi.org/10.1002/minf.201500004openalex-snapshot
Chemoinformatics at the University of Sheffield 2002–2014
inferred← citeshttps://doi.org/10.1002/minf.202100106openalex-snapshot
Turbo Similarity Searching: Effect of Partial Ranking and Fusion Rules on ChEMBL Database
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_5openalex-snapshot
Similarity Searching Using 2D Structural Fingerprints
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1007/978-3-642-04031-3_35openalex-snapshot
Enhancing the Effectiveness of Fingerprint-Based Virtual Screening: Use of Turbo Similarity Searching and of Fragment Frequencies of Occurrence
inferred← citeshttps://doi.org/10.1007/s10822-012-9543-4openalex-snapshot
Ligand expansion in ligand-based virtual screening using relevance feedback
inferred← citeshttps://doi.org/10.1007/s10822-018-0128-8openalex-snapshot
Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching
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Turbo prediction: a new approach for bioactivity prediction
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A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds
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New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy
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Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs
inferred← citeshttps://doi.org/10.1021/acscombsci.7b00087openalex-snapshot
Bias-Free Chemically Diverse Test Sets from Machine Learning
inferred← citeshttps://doi.org/10.1021/acsomega.9b02470openalex-snapshot
Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents
inferred← citeshttps://doi.org/10.1021/ci100090popenalex-snapshot
Ligand-Based Virtual Screening Using Bayesian Networks
inferred← citeshttps://doi.org/10.1021/ci1001235openalex-snapshot
Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci300261ropenalex-snapshot
Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets
inferred← citeshttps://doi.org/10.1021/ci500540sopenalex-snapshot
Calculation of Substructural Analysis Weights Using a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/jm3001482openalex-snapshot
Identification of Novel Antimalarial Chemotypes via Chemoinformatic Compound Selection Methods for a High-Throughput Screening Program against the Novel Malarial Target, PfNDH2: Increasing Hit Rate via Virtual Screening Methods
inferred← citeshttps://doi.org/10.1039/d0ra04922kopenalex-snapshot
Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease
inferred← citeshttps://doi.org/10.1080/08927022.2018.1450982openalex-snapshot
Representing molecular and materials data for unsupervised machine learning
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Improved decision making with similarity based machine learning: applications in chemistry
inferred← citeshttps://doi.org/10.1109/icacsis.2013.6761572openalex-snapshot
New strategy for Turbo Similarity Searching: Implementation and testing
inferred← citeshttps://doi.org/10.1109/iccoins.2016.7783228openalex-snapshot
GPU implementation of Turbo Similarity Searching using binary and fragment occurrence descriptors
inferred← citeshttps://doi.org/10.1177/0165551512470042openalex-snapshot
Comparison of chemical similarity measures using different numbers of query structures
inferred← citeshttps://doi.org/10.1186/1758-2946-5-17openalex-snapshot
The influence of the inactives subset generation on the performance of machine learning methods
inferred← citeshttps://doi.org/10.1186/1758-2946-6-5openalex-snapshot
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation
inferred← citeshttps://doi.org/10.1186/s13321-015-0103-5openalex-snapshot
Target enhanced 2D similarity search by using explicit biological activity annotations and profiles
inferred← citeshttps://doi.org/10.2174/1874844901603010099openalex-snapshot
The Effect of Adding Indirect Relationship to Turbo Similarity Searching
inferred← citeshttps://doi.org/10.26434/chemrxiv.12420860openalex-snapshot
Consensus Virtual Screening of Dark Chemical Matter and Food Chemicals Uncover Potential Inhibitors of SARS-CoV-2 Main Protease
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Understanding the foundations of the structural similarities between marketed drugs and endogenous human metabolites
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Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches
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How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques
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Effectiveness of 2D Fingerprints for Scaffold Hopping
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FUSING SIMILARITY RANKINGS IN LIGAND-BASED VIRTUAL SCREENING
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Computer-Aided Drug Design of DNA Repair Inhibitors Targeting the ERCC1-XPF Endonuclease
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