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Activity-Aware Clustering of High Throughput Screening Data and Elucidation of Orthogonal Structure–Activity Relationships
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Analysis of Pharmacology Data and the Prediction of Adverse Drug Reactions and Off‐Target Effects from Chemical Structure
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Multivariate Analysis
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Similarity Searching Using 2D Structural Fingerprints
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Bayesian Methods in Virtual Screening and Chemical Biology
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Reverse fingerprinting, similarity searching by group fusion and fingerprint bit importance
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The role of computational methods in the identification of bioactive compounds
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Novel trends in high-throughput screening
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Data structures and computational tools for the extraction of SAR information from large compound sets
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Drug profiling: knowing where it hits
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PubChem as a public resource for drug discovery
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A quality alert and call for improved curation of public chemistry databases
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Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method
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Turning promiscuous kinase inhibitors into safer drugs
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Profile Scaling Increases the Similarity Search Performance of Molecular Fingerprints Containing Numerical Descriptors and Structural Keys
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Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
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Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data
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“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space: When Are Multitarget Drugs a Feasible Concept?
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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms
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Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular Cores
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Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
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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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Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
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On the Properties of Bit String-Based Measures of Chemical Similarity
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Automated Pharmacophore Identification for Large Chemical Data Sets
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Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
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Are Target-Family-Privileged Substructures Truly Privileged?
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Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes
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Characterization of Chemical Libraries for Luciferase Inhibitory Activity
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Mapping Adverse Drug Reactions in Chemical Space
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Evaluation of Substituted N,N′-Diarylsulfonamides as Activators of the Tumor Cell Specific M2 Isoform of Pyruvate Kinase
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The Properties of Known Drugs. 1. Molecular Frameworks
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Interactive exploration of chemical space with Scaffold Hunter
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Molecular similarity: a key technique in molecular informatics
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Substrate specificity of the TIM22 mitochondrial import pathway revealed with small molecule inhibitor of protein translocation
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Enrichment of Extremely Noisy High-Throughput Screening Data Using a Naïve Bayes Classifier
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Promiscuous drugs compared to selective drugs (promiscuity can be a virtue)
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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CHEMOMETRIC APPLICATIONS OF NAÏVE BAYESIAN MODELS IN DRUG DISCOVERY
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Large‐Scale QSAR in Target Prediction and Phenotypic HTS Assessment
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Chemoinformatics applications of cluster analysis
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Explainable artificial intelligence for targeted protein degradation predictions
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.08.008openalex-snapshot
PubChem applications in drug discovery: a bibliometric analysis
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Machine-learning approaches in drug discovery: methods and applications
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How Many Fingers Does a Compound Have? Molecular Similarity beyond Chemical Space
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Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing
inferred← citeshttps://doi.org/10.1080/17460441.2016.1216967openalex-snapshot
Getting the most out of PubChem for virtual screening
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Emprego de técnicas de análise exploratória de dados utilizados em Química Medicinal
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PubChem structure–activity relationship (SAR) clusters
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Democratizing cheminformatics: interpretable chemical grouping using an automated KNIME workflow
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Parallel Clustering Algorithm for Large-Scale Biological Data Sets
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Integrative Approaches for Predicting In Vivo Effects of Chemicals from their Structural Descriptors and the Results of Short-Term Biological Assays
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Insights into Machine Learning-based Approaches for Virtual Screening in Drug Discovery: Existing Strategies and Streamlining Through FP-CADD
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Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement
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Multi-source transfer learning with Graph Neural Network for excellent modelling the bioactivities of ligands targeting orphan G protein-coupled receptors
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.12.419openalex-snapshot
Machine learning and similarity-based virtual screening techniques
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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Development of new virtual screening methods and novel unbiased benchmarking data sets
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