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A machine learning ...
A machine learning and live-cell imaging tool kit uncovers small molecules induced phospholipidosis
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- Hu, Huabin (författare)
- Uppsala universitet,Beräkningsbiologi och bioinformatik,Science for Life Laboratory, SciLifeLab,Inst Canc Res, Ctr Canc Drug Discovery, Div Canc Therapeut, London, England
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- Tjaden, Amelie (författare)
- Inst Canc Res, Ctr Canc Drug Discovery, Div Canc Therapeut, London, England.;Goethe Univ Frankfurt, Inst Pharmaceut Chem, D-60438 Frankfurt, Germany.;Goethe Univ Frankfurt, Buchmann Inst Life Sci, Struct Genom Consortium SGC, D-60438 Frankfurt, Germany.
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- Knapp, Stefan (författare)
- Inst Canc Res, Ctr Canc Drug Discovery, Div Canc Therapeut, London, England.;Goethe Univ Frankfurt, Inst Pharmaceut Chem, D-60438 Frankfurt, Germany.;Goethe Univ Frankfurt, Buchmann Inst Life Sci, Struct Genom Consortium SGC, D-60438 Frankfurt, Germany.
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- Antolin, Albert A. (författare)
- Inst Canc Res, Ctr Canc Drug Discovery, Div Canc Therapeut, London, England.;Catalan Inst Oncol, Bellvitge Inst Biomed Res IDIBELL, ProCURE, Oncobell, Barcelona, Spain.
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- Müller, Susanne (författare)
- Goethe Univ Frankfurt, Inst Pharmaceut Chem, D-60438 Frankfurt, Germany.;Goethe Univ Frankfurt, Buchmann Inst Life Sci, Struct Genom Consortium SGC, D-60438 Frankfurt, Germany.
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(creator_code:org_t)
- Elsevier, 2023
- 2023
- Engelska.
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Ingår i: Cell Chemical Biology. - : Elsevier. - 2451-9456 .- 2451-9448. ; 30:12, s. 1634-1651.e6
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Drug-induced phospholipidosis (DIPL), characterized by excessive accumulation of phospholipids in lysosomes, can lead to clinical adverse effects. It may also alter phenotypic responses in functional studies using chemical probes. Therefore, robust methods are needed to predict and quantify phospholipidosis (PL) early in drug discovery and in chemical probe characterization. Here, we present a versatile high-content live-cell imaging approach, which was used to evaluate a chemogenomic and a lysosomal modulation library. We trained and evaluated several machine learning models using the most comprehensive set of publicly available compounds and interpreted the best model using SHapley Additive exPlanations (SHAP). Analysis of high-quality chemical probes extracted from the Chemical Probes Portal using our algorithm revealed that closely related molecules, such as chemical probes and their matched negative controls can differ in their ability to induce PL, highlighting the importance of identifying PL for robust target validation in chemical biology.
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
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