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Publications by Jürgen Bajorath

Potency-Directed Similarity Searching Using Support Vector Machines

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2012English

Combining Structural and Bioactivity-Based Fingerprints Improves Prediction Performance and Scaffold Hopping Capability

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2019English

Adaptation of Formal Concept Analysis for the Systematic Exploration of Structure-Activity and Structure-Selectivity Relationships

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2010English

Statistical Modeling of Value Distributions of Similarity Coefficients in Virtual Screening and Its Application to Predicting Fingerprint Search Performance

Journal of Cheminformatics
Computer GraphicsInformation SciencesLibraryTheoretical ChemistryComputer Science ApplicationsComputer-Aided DesignPhysical
2013English

Ccbmlib – A Python Package for Modeling Tanimoto Similarity Value Distributions

F1000Research
GeneticsMolecular BiologyPharmacologyBiochemistryMicrobiology ImmunologyMedicineToxicologyPharmaceutics
2020English

Towards a Systematic Assessment of Assay Interference: Identification of Extensively Tested Compounds With High Assay Promiscuity

F1000Research
GeneticsMolecular BiologyPharmacologyBiochemistryMicrobiology ImmunologyMedicineToxicologyPharmaceutics
2017English

Follow-Up: Prospective Compound Design Using the ‘SAR Matrix’ Method and Matrix-Derived Conditional Probabilities of Activity

F1000Research
GeneticsMolecular BiologyPharmacologyBiochemistryMicrobiology ImmunologyMedicineToxicologyPharmaceutics
2015English

Exploring Differential Evolution for Inverse QSAR Analysis

F1000Research
GeneticsMolecular BiologyPharmacologyBiochemistryMicrobiology ImmunologyMedicineToxicologyPharmaceutics
2017English

Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds

Journal of Chemical Information and Modeling
Computer Science ApplicationsChemistryChemical EngineeringLibraryInformation Sciences
2017English

Repositioning the Chemical Information Science Gateway

F1000Research
GeneticsMolecular BiologyPharmacologyBiochemistryMicrobiology ImmunologyMedicineToxicologyPharmaceutics
2019English

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