Work

Semi-Correlations for the Simulation of Dermal Toxicity

Year: 2025

Type: article

Abstract: The skin is the primary pathway for harmful substances to enter the body and a susceptible target organ, making compound-induced acute dermal toxicity a significant health risk. In this work, the possibility of modelling dermal toxicity using so-called semi-correlations is studied. Semi-correlations are a specific case of correlations, where one variable takes only two values. For example, 0 denotes the absence of activity (e.g., dermal toxicity), and 1 denotes the presence of activity. The described computational experiments can be carried out by interested readers using the freely available software CORAL.

Source: Toxics

DOI: 10.3390/toxics13040235

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

Institution: Mario Negri Institute for Pharmacological Research

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $3,137