Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives
The assessment of cardiotoxicity is a persistent problem in medicinal chemistry. Quantitative structure-activity relationships (QSAR) are one possible way to build up models for cardiotoxicity. Here, we describe the results obtained with the Monte Carlo technique to develop hybrid optimal descriptors correlated with cardiotoxicity. The predictive potential of the cardiotoxicity models (pIC50, Ki in nM) of piperidine derivatives obtained using this approach provided quite good determination coefficients for the external validation set, in the range of 0.90-0.94. The results were best when applying the so-called correlation intensity index, which improves the predictive potential of a model.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:28 |
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| Enthalten in: |
Molecules (Basel, Switzerland) - 28(2023), 18 vom: 12. Sept. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Toropova, Alla P [VerfasserIn] |
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| Links: |
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| Themen: |
CORAL software |
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| Anmerkungen: |
Date Completed 29.09.2023 Date Revised 03.10.2023 published: Electronic Citation Status MEDLINE |
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| doi: |
10.3390/molecules28186587 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM362606307 |
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| 520 | |a The assessment of cardiotoxicity is a persistent problem in medicinal chemistry. Quantitative structure-activity relationships (QSAR) are one possible way to build up models for cardiotoxicity. Here, we describe the results obtained with the Monte Carlo technique to develop hybrid optimal descriptors correlated with cardiotoxicity. The predictive potential of the cardiotoxicity models (pIC50, Ki in nM) of piperidine derivatives obtained using this approach provided quite good determination coefficients for the external validation set, in the range of 0.90-0.94. The results were best when applying the so-called correlation intensity index, which improves the predictive potential of a model | ||
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| 700 | 1 | |a Benfenati, Emilio |e verfasserin |4 aut | |
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