Quantitative Measurements of Pharmacological and Toxicological Activity of Molecules
Round 1
Reviewer 1 Report
In this work, the authors briefly introduced the definitions and principles of some toxicity-related indicators. A special attention was devoted to the relationships between these indicators. QSAR/QSPR/QSTR was also briefly presented by the authors. Although this review is relatively short, it is important for toxicity-related fields. For QSAR models, two aspects are very important: they are molecular descriptors and algorithms/methods. Like the different AI algorithms mentioned by the author in the abstract section, they are very helpful for building accurate models. I recommend that the authors briefly describe recent advances in molecular descriptors and related algorithmic applications. Some of the following recent articles about toxicity predictions using new descriptors and algorithms/methods are recommended to be briefly introduced or cited in this work in order to help readers have a more comprehensive understanding.
"Prediction of aquatic toxicity of chemical mixtures by the QSAR approach using 2D structural descriptors. Journal of Hazardous Materials, 2021, 408: 124936.”
“Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets. Briefings in bioinformatics, 2021, 22(4): bbaa321.”
“Atom surface fragment contribution method for predicting the toxicity of ionic liquids. Journal of Hazardous Materials, 2022, 421: 126705.”
“Application of atomic electrostatic potential descriptors for predicting the eco-toxicity of ionic liquids towards leukemia rat cell line. Chemical Engineering Science, 2022, 260: 117941.”
Author Response
Reviewer 1
We are greatly endebted to Reviewer 1 who provided us valuable suggestions and references to improve the section devoted to QSAR.
This section was expanded accordingly, and 4 new references were included (ref 34-36 and 41).
Patrick Masson
Reviewer 2 Report
This review focuses on quantitative measurements of molecules' pharmacological and toxicological activity, particularly xenobiotics.
Overall, it is an interesting review. Thus, I recommend publication after revision to address the comments/suggestions indicated below:
- The quality of the figures is relatively poor. It would be interesting to improve them
- Upon light absorption, exogenous photosensitizers, including drugs, cosmetics, pesticides, dyes, and other xenobiotics, can induce photosensitivity reactions such as phototoxicity. In this context, the authors should also include this kind of toxicity in the manuscript.
- In subheading 2.1 change IC50 to the half maximal inhibitory concentration (IC50).
- In subheading 2.2 change LD50 to Lethal dose-50 (LD50).
- In subheading 3.1 include the Median effective dose (ED50)
Author Response
Reviewer 2
We modified the text and figures in compliance with recommendations of Reviewer 2
- the size of legends in Figures 1, 2 and 3 was increased to make them more readable
- A paragraph about particular cases of toxicity such as photosensitivity was included in the (+ref45).
- Changes in subheadings 2.1, 2.2 and 3.1 were made as requested.
Patrick Masson
Round 2
Reviewer 2 Report
The manuscript has been improved but the authors should be included some references in regard to drug photosensitivity such as:
- Guillermo Garcia-Lainez et al. Photo(geno)toxicity changes associated with hydroxylation of the aromatic chromophores during diclofenac metabolism. Toxicology and Applied Pharmacology, Volume 341, 2018, Pages 51-55
- Guillermo Garcia-Lainez et al. In vitro assessment of the photo(geno)toxicity associated with Lapatinib, a Tyrosine Kinase inhibitor.
Archives of Toxicology 95, 169–178 (2021)
before the publication in Chemistry.
