Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results

Toropov, Andrey A.; Toropova, Alla P.; Roncaglioni, Alessandra; Benfenati, Emilio

doi:10.1007/978-1-4939-7899-1_27

Cited by 7 publications

(2 citation statements)

References 65 publications

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“…CORAL software ( , accessed on 1 September 2023) is a tool for building up QSAR models for various endpoints with the Monte Carlo method [ 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 ]. The CORAL software was recently updated with what is called the index of ideality of correlation ( IIC ) [ 28 ] and the correlation intensity index ( CII ) [ 29 ].…”

Section: Introductionmentioning

confidence: 99%

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

Toropova,

Toropov,

Roncaglioni

et al. 2023

Molecules

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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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Section: Introductionmentioning

confidence: 99%

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

Toropova,

Toropov,

Roncaglioni

et al. 2023

Molecules

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“…options which is a free program accessible at http://www.insilico. eu/coral [12]. It is a computational means for development of regression and classification models with the help of Monte Carlo method [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Use of Graph Based Descriptors for Determination of Structural Features Causing Modulation of Fructose-1,6-Bisphosphatase

et al. 2020

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Fructose-1,6-bisphosphatase performs a significant function in regulating the blood glucose level in type 2 diabetes by controlling the process gluconeogenesis. In this research work optimal descriptor (graph) based quantitative structural activity relationship studies of a set of 203 fructose-1,6-bisphosphatase has been performed with the help of Monte Carlo optimization. Distribution of compounds into different sets such as training set, invisible training set, calibration set and validation sets resulted in formation of splits. Statistical parameters obtained from quantitative structural activity relationship modeling were good for various designed splits. The statistical parameters such as R2 and Q2 for calibration and validation sets of best split developed were found to be 0.8338, 0.7908 & 0.7920 and 0.7036 respectively. Based on the results obtained for correlation weights, different structural attributes were described as promoters and demoters of the endpoint. Further these structural attributes were used in designing of new fructose-1,6-bisphosphatase inhibitors and molecular docking study was accomplished for the determination of interactions of designed molecules with the enzyme.

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Cytotoxicity of quantum dots: Use of quasiSMILES in development of reliable models with index of ideality of correlation and the consensus modelling

Kumar

2021

Journal of Hazardous Materials

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Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results

Abstract: Quantitative structure-activity relationships (QSARs) for prediction of toxicological endpoints built up with the CORAL software are discussed. Prejudices related to these QSAR models are listed. Possible ways to improve the software are discussed.

Cited by 7 publications

References 65 publications

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

Use of Graph Based Descriptors for Determination of Structural Features Causing Modulation of Fructose-1,6-Bisphosphatase

Cytotoxicity of quantum dots: Use of quasiSMILES in development of reliable models with index of ideality of correlation and the consensus modelling

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