MODELS

MODELS


INSTRUCTIONS

Click on the model you are interested in and download the corresponding zip file.

After it:

1. Run !CORALSEA.exe

2. Click "Load method" button

3. Click "Import of current model" button

4. Insert SMILES or quasi-SMILES in box "Insert a SMILES..."


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Quasi-SMILES:models for toxicity to tadpoles.


Toropov, A.A., Di Nicola, M.R., Toropova, A.P., Roncaglioni, A., Dorne, J.L.C.M., Benfenati, E. Quasi-SMILES: Self-consistent models for toxicity of organic chemicals to tadpoles. Chemosphere 312 (2023) 137224. https://doi.org/10.1016/j.chemosphere.2022.137224.

You can download the "CORALSEA-3x- Tadpoles.zip" here.

Blood-Brain Barrier permeation of organic compounds.


A.P. Toropova, A.A. Toropov, A. Roncaglioni, E. Benfenati, D. Leszczynska, J. Leszczynski, The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds. Journal of Molecular Modeling, 29 (2023) 218. https://doi.org/10.1007/s00894-023-05632-2

You can download the "CORALSEA-3x-BBB.zip" here.

Henry's law constants.


Toropov, A.A.; Toropova, A.P.; Roncaglioni, A.; Benfenati, E.; Leszczynska, D.; Leszczynski, J. The System of Self-Consistent Models: The Case of Henry's Law Constants. Molecules 2023, 28, 7231. https://doi.org/10.3390/molecules28207231

You can download the "CORALSEA-3x-Henry's law constant.zip" here.

Retention time of pesticides.


Toropova, A.P., Toropov, A.A., Raska, I., Raskova, M., Carbó-Dorca, R. The prediction of the retention time of pesticide based on the Monte Carlo method with the use of the vector of the ideality of correlation and correlation weights of local symmetry fragments. Journal of Mathematical Chemistry (2024) 62: 2373-2387. https://doi.org/10.1007/s10910-023-01517-0

You can download the "CORALSEA-3x-Retention time of pesticides.zip" here.

Toxicity for Rainbow Trout.


Toropova, A.P.; Toropov, A.A.; Benfenati, E. Monte Carlo simulation of pesticide toxicity for Rainbow Trout (Oncorhynchus mykiss) Using New Criteria of Predictive Potential. J. Xenobiot. 2025, 15, 82. https://doi.org/10.3390/jox15030082

You can download the "CORALSEA-3x- Rainbow Trout.zip" here.

Simulation of Fish Acute Toxicity of Pharmaceuticals.


Toropova, A.P.; Toropov, A.A.; Colombo, E.; Viganò, E.L.; Lombardo, A.; Roncaglioni, A.; Benfenati, E. Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure. Int. J. Mol. Sci. 2025, 26, 9348. https://doi.org/10.3390/ijms26199348

You can download the "CORALSEA-3x-Fish Acute Toxicity of Pharmaceuticals.zip" here.

Models for Organic and Inorganic Compounds: Similarity and Dissimilarity.


Toropova, A.P.; Toropov, A.A.; Roncaglioni, A.; Benfenati, E. New QSPR/QSAR Models for Organic and Inorganic Compounds: Similarity and Dissimilarity. Inorganics 2025, 13, 226. https://doi.org/10.3390/inorganics13070226

You can download the "CORALSEA-3x-Similarity and Dissimilarity.zip" here.

Simulation peptide toxicity .


Andrey A. Toropov, Alla P. Toropova, Valentin O. Kudyshkin, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski, Simulation peptide toxicity using the fragments of local symmetry in amino acid sequences, BioSystems, 256, 2025, 105554, https://doi.org/10.1016/j.biosystems.2025.105554

You can download the "CORALSEA-3x-peptide toxicity.zip" here.

Simulation of nanoparticle delivery efficiency to organs of mice.


Alla P. Toropova, Andrey A. Toropov, Ivan Raska Jr, Maria Raskova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski, Chaos, Gambling, Simplicity: Simulation of nanoparticle delivery efficiency to organs of mice, In Silico Research in Biomedicine, 2025, 100105, https://doi.org/10.1016/j.insi.2025.100105

You can download the "CORALSEA-3x- nano mice.zip" here.