Related Experiment Video
Updated: May 28, 2026

Intramucosal Inoculation of Squamous Cell Carcinoma Cells in Mice for Tumor Immune Profiling and Treatment Response Assessment
Published on: April 22, 2019
SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for
Andrey A Toropov1, Alla P Toropova, Emilio Benfenati
1Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy. andrey.toropov@marionegri.it
Abstract:
CORAL software (http://www.insilico.eu/coral/) has been used for modeling of carcinogenicity (logTD50) of 401 compounds, and anticancer activity (-logIC50) of 100 compounds, on the basis of quantitative structure activity relationships (QSAR). The simplified molecular input line entry system (SMILES) was used for the representation of the molecular structures. A new additional global invariant of the molecular structure was tested. This is an indicator of the presence of pairs of chemical elements (F, Cl, Br, N, O, S, and P). Three random splits into sub-training, calibration, and test set were examined. Molecular features (calculated with SMILES and statistically significant), which increase the anticancer activity have been identified: their presence in the molecular structure could be helpful criterion in the search for new anticancer agents.
Related Concept Videos
Mutagenicity and Carcinogenicity
Cancer Survival Analysis
Chi-square Analysis
The chi-square test was developed by Pearson in 1990.
The first step of performing a Chi-square analysis is to establish a null hypothesis, which assumes that there is no real...
Mouse Models of Cancer Study
The development of transgenic, knockout, and knock-in mice has led to an exponential increase in their use as model organisms in research,...
Mouse Models of Cancer Study
The development of transgenic, knockout, and knock-in mice has led to an exponential increase in their use as model organisms in research,...
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
