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 descriptor...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-09-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/28/18/6587 |
| _version_ | 1797578621556097024 |
|---|---|
| author | Alla P. Toropova Andrey A. Toropov Alessandra Roncaglioni Emilio Benfenati |
| author_facet | Alla P. Toropova Andrey A. Toropov Alessandra Roncaglioni Emilio Benfenati |
| author_sort | Alla P. Toropova |
| collection | DOAJ |
| description | 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 (<i>pIC</i>50, 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. |
| first_indexed | 2024-03-10T22:24:28Z |
| format | Article |
| id | doaj.art-b3faebc865e24975a2ec012e3f595d8e |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T22:24:28Z |
| publishDate | 2023-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-b3faebc865e24975a2ec012e3f595d8e2023-11-19T12:09:33ZengMDPI AGMolecules1420-30492023-09-012818658710.3390/molecules28186587Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine DerivativesAlla P. Toropova0Andrey A. Toropov1Alessandra Roncaglioni2Emilio Benfenati3Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Department of Environmental, Health Science, Via Mario Negri 2, 20156 Milano, ItalyIstituto di Ricerche Farmacologiche Mario Negri IRCCS, Department of Environmental, Health Science, Via Mario Negri 2, 20156 Milano, ItalyIstituto di Ricerche Farmacologiche Mario Negri IRCCS, Department of Environmental, Health Science, Via Mario Negri 2, 20156 Milano, ItalyIstituto di Ricerche Farmacologiche Mario Negri IRCCS, Department of Environmental, Health Science, Via Mario Negri 2, 20156 Milano, ItalyThe 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 (<i>pIC</i>50, 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.https://www.mdpi.com/1420-3049/28/18/6587cardiotoxicityMonte Carlo methodcomputational chemistrycorrelation intensity indexCORAL software |
| spellingShingle | Alla P. Toropova Andrey A. Toropov Alessandra Roncaglioni Emilio Benfenati Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives Molecules cardiotoxicity Monte Carlo method computational chemistry correlation intensity index CORAL software |
| title | Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives |
| title_full | Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives |
| title_fullStr | Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives |
| title_full_unstemmed | Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives |
| title_short | Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives |
| title_sort | using the correlation intensity index to build a model of cardiotoxicity of piperidine derivatives |
| topic | cardiotoxicity Monte Carlo method computational chemistry correlation intensity index CORAL software |
| url | https://www.mdpi.com/1420-3049/28/18/6587 |
| work_keys_str_mv | AT allaptoropova usingthecorrelationintensityindextobuildamodelofcardiotoxicityofpiperidinederivatives AT andreyatoropov usingthecorrelationintensityindextobuildamodelofcardiotoxicityofpiperidinederivatives AT alessandraroncaglioni usingthecorrelationintensityindextobuildamodelofcardiotoxicityofpiperidinederivatives AT emiliobenfenati usingthecorrelationintensityindextobuildamodelofcardiotoxicityofpiperidinederivatives |