in3 Publications

The following are the in3 peer reviewed papers we have to date. But we have a lot more on the way and we will have a special issue soon in Toxicology in vitro.

 Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies. Mora Lagares L, Minovski N, Caballero Alfonso AY, Benfenati E, Wellens S, Culot M, Gosselet F, Novič M.
Int J Mol Sci. 2020 Jun 5;21(11):4058. doi: 10.3390/ijms21114058. PMID: 32517082

Quantitative adverse outcome pathway (qAOP) models for toxicity prediction. Spinu, N., Cronin, M., Enoch, S. J., Madden, J. C., & Worth, A. P. (2020). Archives of toxicology, 94(5), 1497–1510. https://doi.org/10.1007/s00204-020-02774-7

SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data.Gadaleta, D., Vuković, K., Toma, C. et al. SAR and  J Cheminform 11, 58 (2019). https://doi.org/10.1186/s13321-019-0383-2

 Methodology of aiQSAR: a group-specific approach to QSAR modelling. Vukovic K, Gadaleta D, Benfenati E. J Cheminform. 2019 Apr 3;11(1):27. doi: 10.1186/s13321-019-0350-y. PMID: 30945010 

Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles Through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis. Chayawan Chayawan, Cosimo Toma, Emilio Benfenati, Ana Y Caballero Alfonso. DOI: 10.3390/molecules25030739

Spinu, N., Bal-Price, A., Cronin, M. T. D., Enoch, S. J., Madden, J. C., & Worth, A. P. (2019). Development and analysis of an adverse outcome pathway network for human neurotoxicity. Archives of Toxicology. doi:10.1007/s00204-019-02551-1

Caballero-Alfonso, A. Y., Cruz-Monteagudo, M., Tejera, E., Benfenati, E., Borges, F., Cordeiro, M. N. D. S., . . . Perez-Castillo, Y. (2019). Ensemble-based modeling of chemical compounds with antimalarial activity. Current Topics in Medicinal Chemistry, 19(11), 957-969. doi:10.2174/1568026619666190510100313

Lagares, L. M., Minovski, N., & Novič, M. (2019). Multiclass classifier for P-glycoprotein substrates, inhibitors, and non-active compounds. Molecules, 24(10). doi:10.3390/molecules24102006

Rauch, C., Feifel, E., Kern, G., Murphy, C., Meier, F., Parson, W., . . . Wilmes, A. (2018). Differentiation of human iPSCs into functional podocytes. PLoS ONE, 13(9). doi:10.1371/journal.pone.0203869

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