Croatica Chemica Acta, Vol. 93 No. 4, 2020.
Review article
https://doi.org/10.5562/cca3772
Applications of Multidimensional Space of Mathematical Molecular Descriptors in Large-Scale Bioactivity and Toxicity Prediction- Applications to Prediction of Mutagenicity and Blood-Brain Barrier Entry of Chemicals
Subhash C. Basak
; Department of Chemistry and Biochemistry, University of Minnesota, Duluth, 1802 Stanford Avenue, Duluth MN 55811, USA
Subhabrata Majumdar
; Center for Interdisciplinary Research and Education, Kolkata, India
Claudiu Lungu
; Department of Surgery, Country Emergency Hospital Braila, 810249 Brăila, Romania
Abstract
In this chapter, we review our QSAR research in the prediction of toxicities, bioactivities and properties of chemicals using computed mathematical descriptors. Robust statistical methods have been used to develop high quality predictive quantitative structure-activity relationship (QSAR) models for the prediction of mutagenicity and BBB (blood-brain barrier) entry of two large and diverse sets chemicals.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Keywords
Quantitative Structure-Activity Relationship (QSAR)
Hrčak ID:
265333
URI
Publication date:
25.4.2021.
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