Irina Oshchepkova
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Articles
Recent activity by Irina Oshchepkova-
Percepta: Exporting prediction results with structure information
DescriptionWhen running property predictions for multiple compounds, users often need to export results along with structure representations for downstream analysis or archiving.SolutionFrom Spread...
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Percepta: Understanding “macro” vs “micro” pKa constants and charged species
DescriptionPercepta pKa predictions distinguish between different ionization centers and resulting charged forms. This can lead to multiple pKa values (micro pKa) and overall (macro) ionization beh...
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Percepta: Interpreting nitro groups in Percepta vs. ChemSketch
DescriptionDifferent cheminformatics tools can represent nitro groups (–NO2) in alternative valence forms. Some drawing styles that look correct visually may trigger valence or charge warnings in o...
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Percepta: Interpreting nitro groups in Percepta vs. ChemSketch
DescriptionDifferent cheminformatics tools can represent nitro groups (–NO2) in alternative valence forms. Some drawing styles that look correct visually may trigger valence or charge warnings in o...
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Percepta: Batch Calculations in Spreadsheet mode
DescriptionPercepta can calculate properties for multiple compounds in one run, which is useful for libraries, series, or structure sets. Correct input formatting is required to ensure all structur...
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Percepta: Handling compounds outside the model’s applicability domain
DescriptionPercepta property predictions are most reliable for structures that fall within the applicability domain of each model. For unusual or very large structures, or those with rare functiona...
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Percepta: Why stereochemistry is generally ignored in property predictions
DescriptionPercepta typically does not treat stereoisomers differently when predicting many physicochemical and ADME/Tox endpoints. For most covered properties, the available data and statistical c...
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Katalyst: Creating multiple (bulk) Katalyst experiments from plate templates
DescriptionUsers run many similar experiments with the same or similar plate layouts (e.g., screening campaigns).Manually creating each experiment and defining plates is time‑consuming and error‑pr...
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Katalyst: General guidelines for multi-environment setups (dev/test/prod)
DescriptionOrganizations commonly run multiple Katalyst environments:Development (dev) for configuration and PoCs.Test/UAT for validation.Production for daily use.Issues arise when:Configurations d...
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Katalyst: “No materials found” error in Katalyst when importing from an external materials source
DescriptionUsers attempt to search or import materials from an external source (e.g., corporate compound repository, reagent database) in Katalyst.The search returns “no materials found” or an empt...