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Analysis of Commercial and Public Bioactivity Databases
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/3527603743openalex-snapshot
Chemoinformatics in Drug Discovery
inferredcites →https://doi.org/10.1007/bf02821337openalex-snapshot
The European Bioinformatics Institute
inferredcites →https://doi.org/10.1016/0888-7543(90)90583-gopenalex-snapshot
The National Center for Biotechnology Information
inferredcites →https://doi.org/10.1016/j.drudis.2011.07.007openalex-snapshot
A quality alert and call for improved curation of public chemistry databases
inferredcites →https://doi.org/10.1038/nbt1228openalex-snapshot
Global mapping of pharmacological space
inferredcites →https://doi.org/10.1038/nbt1284openalex-snapshot
Relating protein pharmacology by ligand chemistry
inferredcites →https://doi.org/10.1038/nchembio.354openalex-snapshot
Compound bioactivities go public
inferredcites →https://doi.org/10.1038/nrd3503openalex-snapshot
Minimum information about a bioactive entity (MIABE)
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/10.1093/nar/gkm958openalex-snapshot
DrugBank: a knowledgebase for drugs, drug actions and drug targets
inferredcites →https://doi.org/10.1093/nar/gkn728openalex-snapshot
IUPHAR-DB: the IUPHAR database of G protein-coupled receptors and ion channels
inferredcites →https://doi.org/10.1093/nar/gkn862openalex-snapshot
The Transporter Classification Database: recent advances
inferredcites →https://doi.org/10.1093/nar/gkp965openalex-snapshot
An overview of the PubChem BioAssay resource
inferredcites →https://doi.org/10.1093/nar/gkq906openalex-snapshot
ChemProt: a disease chemical biology database
inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot
ChEMBL: a large-scale bioactivity database for drug discovery
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/10.1186/1758-2946-1-10openalex-snapshot
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
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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Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes
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Computational Approaches for Target Inference
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PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery
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Quality Issues with Public Domain Chemogenomics Data
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Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
inferred← citeshttps://doi.org/10.1002/wcms.1152openalex-snapshot
Chemoinformatics applications of cluster analysis
inferred← citeshttps://doi.org/10.1002/wcms.1192openalex-snapshot
Protein–ligand interaction databases: advanced tools to mine activity data and interactions on a structural level
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Cheminformatics in the Service of GPCR Drug Discovery
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GPCR & Company: Databases and Servers for GPCRs and Interacting Partners
inferred← citeshttps://doi.org/10.1007/s00894-014-2322-5openalex-snapshot
Industrial applications of in silico ADMET
inferred← citeshttps://doi.org/10.1007/s10822-015-9854-3openalex-snapshot
Many InChIs and quite some feat
inferred← citeshttps://doi.org/10.1007/s11426-013-4910-0openalex-snapshot
Web search and data mining of natural products and their bioactivities in PubChem
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20192-1openalex-snapshot
Public Chemical Databases
inferred← citeshttps://doi.org/10.1016/b978-0-323-91294-5.00008-7openalex-snapshot
Structure-related relationship: Plant-derived antidiabetic compounds
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00157-3openalex-snapshot
Public Chemical Databases
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.117051openalex-snapshot
Identification of bioactive compounds with popular single-atom modifications: Comprehensive analysis and implications for compound design
inferred← citeshttps://doi.org/10.1016/j.tips.2017.08.006openalex-snapshot
Evidence-Based Precision Oncology with the Cancer Targetome
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01199openalex-snapshot
Q-raKtion: A Semiautomated KNIME Workflow for Bioactivity Data Points Curation
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00445openalex-snapshot
Enhancing Chemogenomics with Predictive Pharmacology
inferred← citeshttps://doi.org/10.1021/ci300435jopenalex-snapshot
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
inferred← citeshttps://doi.org/10.1021/ci4000882openalex-snapshot
Fighting Obesity with a Sugar-Based Library: Discovery of Novel MCH-1R Antagonists by a New Computational–VAST Approach for Exploration of GPCR Binding Sites
inferred← citeshttps://doi.org/10.1021/ci400099qopenalex-snapshot
Estimating Error Rates in Bioactivity Databases
inferred← citeshttps://doi.org/10.1021/ci400503sopenalex-snapshot
FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes
inferred← citeshttps://doi.org/10.1021/ci500342qopenalex-snapshot
Generalized Workflow for Generating Highly Predictive in Silico Off-Target Activity Models
inferred← citeshttps://doi.org/10.1021/jm300131xopenalex-snapshot
The Experimental Uncertainty of Heterogeneous Public Ki Data
inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot
QSAR Modeling: Where Have You Been? Where Are You Going To?
inferred← citeshttps://doi.org/10.1039/9781788018982-00231openalex-snapshot
Machine Learning in Drug Design
inferred← citeshttps://doi.org/10.1093/database/bat044openalex-snapshot
The CARLSBAD Database: A Confederated Database of Chemical Bioactivities
inferred← citeshttps://doi.org/10.1093/database/baw143openalex-snapshot
Construction of antimicrobial peptide-drug combination networks from scientific literature based on a semi-automated curation workflow
inferred← citeshttps://doi.org/10.1101/087445openalex-snapshot
Efficient repositioning of approved drugs as anti-HIV agents using Anti-HIV-Predictor
inferred← citeshttps://doi.org/10.1186/s12859-017-1845-zopenalex-snapshot
VB-MK-LMF: fusion of drugs, targets and interactions using variational Bayesian multiple kernel logistic matrix factorization
inferred← citeshttps://doi.org/10.1186/s13321-017-0212-4openalex-snapshot
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries
inferred← citeshttps://doi.org/10.1186/s13321-017-0226-yopenalex-snapshot
Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data
inferred← citeshttps://doi.org/10.1186/s13321-018-0315-6openalex-snapshot
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications
inferred← citeshttps://doi.org/10.21767/2470-6973.100022openalex-snapshot
High-Throughput Screening Assay Datasets from the PubChem Database
inferred← citeshttps://doi.org/10.3390/molecules21020151openalex-snapshot
Chemoinformatics: Achievements and Challenges, a Personal View
inferred← citeshttps://doi.org/10.4155/fmc.12.150openalex-snapshot
Computational Tools And Resources For Metabolism-Related Property Predictions. 1. Overview Of Publicly Available (Free And Commercial) Databases And Software
inferred← citeshttps://doi.org/10.4155/fmc.13.202openalex-snapshot
Predictive in silico Off-Target Profiling in Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc.14.137openalex-snapshot
Extending In Silico Mechanism-of-Action Analysis by Annotating Targets with Pathways: Application to Cellular Cytotoxicity Readouts
inferred← citeshttps://doi.org/10.4236/cmb.2011.11002openalex-snapshot
Chemoinformatic Approaches for Inhibitors of DNA Methyltransferases: Comprehensive Characterization of Screening Libraries
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