Multicellular target QSAR models for predicting of novel inhibitors against pancreatic cancer by Monte Carlo approach

Ahmadi, Shahin; Lotfi, Shahram; Azimi, Ali; Kumar, Parvin

doi:10.1016/j.rechem.2024.101734

Results in Chemistry

2024

DOI: 10.1016/j.rechem.2024.101734

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Multicellular target QSAR models for predicting of novel inhibitors against pancreatic cancer by Monte Carlo approach

Shahin Ahmadi,

Shahram Lotfi,

Ali Azimi

et al.

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2024

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Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method

Iovine,

Toropova,

Toropov

et al. 2024

JoX

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In this study, models for NOEL (No Observed Effect Level) and NOEC (No Observed Effect Concentration) related to long-term/reproduction toxicity of various organic pesticides are built up, evaluated, and compared with similar models proposed in the literature. The data have been obtained from the EFSA OpenFoodTox database, collecting only data for the Bobwhite quail (Colinus virginianus). Models have been developed using the CORAL-2023 program, which can be used to develop quantitative structure–property/activity relationships (QSPRs/QSARs) and the Monte Carlo method for the optimization of the model. The software provided a model which may be considered useful for the practice. The determination coefficient of the best models for the external validation set was 0.665.

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Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method

Iovine,

Toropova,

Toropov

et al. 2024

JoX

View full text Add to dashboard Cite

show abstract

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Multicellular target QSAR models for predicting of novel inhibitors against pancreatic cancer by Monte Carlo approach

Cited by 1 publication

References 57 publications

Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method

Simulation of the Long-Term Toxicity Towards Bobwhite Quail (Colinus virginianus) by the Monte Carlo Method

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