Irina Oshchepkova
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Articles
Recent activity by Irina Oshchepkova-
Luminata: Where to find bug report log files
DescriptionWhen an error message is encountered, sometimes the bug report cannot be sent or the email disappears. The bug report log files can still be retrieved on the computer.SolutionOpen File E...
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Percepta: Batch prediction job fails when an SDF contains malformed records
DescriptionA batch Percepta prediction run on a large SDF file terminates early or skips records, with log messages indicating parse errors or invalid structures. Investigation shows that the SDF c...
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Percepta: Predictions differ unexpectedly between two apparently identical structures
DescriptionUsers enter two structures that appear the same visually (e.g., from different drawing tools or suppliers), but Percepta predictions (logP, solubility, pKa, etc.) differ. Closer inspecti...
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Percepta: Using predictions to support go/no-go decisions on early scaffolds
DescriptionEarly in discovery, teams may decide whether a particular scaffold family is worth further investment. Percepta predictions can provide a quick view of whether the scaffold’s inherent pr...
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Percepta: Early comparison of oral vs parenteral developability using basic properties
DescriptionWhile route-specific developability requires detailed data, basic predicted properties (solubility, lipophilicity, ionization) can provide a first-pass indication of whether a compound i...
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Percepta: Early assessment of chemical space coverage for a compound set
DescriptionBefore investing in a compound set, teams may want to know how diverse it is in terms of basic properties. Percepta predictions can be used to generate a quick view of chemical space cov...
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Percepta: Quick comparison of analog series using radar (spider) plots
DescriptionVisual comparison of several predicted properties across a small series of analogs can be done via radar (spider) plots. Even if plotted in an external tool, Percepta predictions provide...
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Percepta: Using predicted solubility and logD to flag potential precipitation risk
DescriptionPrecipitation risk in biological fluids (e.g., GI tract, plasma) depends on solubility and local supersaturation. Percepta predictions can help identify compounds that may be at higher c...
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Percepta: Using predicted ionization and lipophilicity to anticipate LC method modes
DescriptionChoice of LC mode (reversed‑phase, HILIC, ion‑exchange) often depends on compound polarity and ionization behavior. Percepta predictions can guide which modes are most promising to try.S...
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Percepta: Using predictions for quick triage of legacy compounds
DescriptionOlder internal compound collections may have limited experimental ADME/Tox data. Percepta predictions can support quick triage of which legacy compounds might be worth revisiting for new...