Computational toxicology is a multidisciplinary field and area of study, which is employed in the early stages of

drug discovery In the fields of medicine, biotechnology, and pharmacology, drug discovery is the process by which new candidate medications are discovered. Historically, drugs were discovered by identifying the active ingredient from traditional remedies or ...

and development to predict the safety and potential

toxicity Toxicity is the degree to which a chemical substance or a particular mixture of substances can damage an organism. Toxicity can refer to the effect on a whole organism, such as an animal, bacteria, bacterium, or plant, as well as the effect o ...

of drug candidates. It integrates ''

in silico In biology and other experimental sciences, an ''in silico'' experiment is one performed on a computer or via computer simulation software. The phrase is pseudo-Latin for 'in silicon' (correct ), referring to silicon in computer chips. It was c ...

'' methods, or computer-based models, with ''

in vivo Studies that are ''in vivo'' (Latin for "within the living"; often not italicized in English) are those in which the effects of various biological entities are tested on whole, living organisms or cells, usually animals, including humans, an ...

'', or animal, and ''

in vitro ''In vitro'' (meaning ''in glass'', or ''in the glass'') Research, studies are performed with Cell (biology), cells or biological molecules outside their normal biological context. Colloquially called "test-tube experiments", these studies in ...

'', or cell-based, approaches to achieve a more efficient, reliable, and ethically responsible toxicity evaluation process. Key aspects of computational toxicology include the following: early safety prediction, mechanism-oriented modeling, integration with experimental approaches, and structure-based

algorithms In mathematics and computer science, an algorithm () is a finite sequence of mathematically rigorous instructions, typically used to solve a class of specific problems or to perform a computation. Algorithms are used as specifications for per ...

. Sean Ekins is a forerunner in the field of computational toxicology among other fields.Ekins, Sean (Editor). *Computational Toxicology: Risk Assessment for Chemicals (Wiley Series on Technologies for the Pharmaceutical Industry)*. 1st ed., Wiley, February 13, 2018. ISBN 978-1119282563.

Historical development

The origins of computational toxicology trace back to the 1960s and 1970s when early

quantitative structure–activity relationship Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predi ...

, or QSAR, models were developed. These models aimed to predict the biological activity of chemicals based on their molecular structures. Advances in computational power during this period allowed for increasingly sophisticated

simulation A simulation is an imitative representation of a process or system that could exist in the real world. In this broad sense, simulation can often be used interchangeably with model. Sometimes a clear distinction between the two terms is made, in ...

s and analyses, laying the groundwork for modern computational approaches. The 1980s and 1990s saw the expansion of the field with the advent of molecular docking,

cheminformatics Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "'' in silico''" techniques—in application to a range of descriptive and prescriptive ...

, and

bioinformatics Bioinformatics () is an interdisciplinary field of science that develops methods and Bioinformatics software, software tools for understanding biological data, especially when the data sets are large and complex. Bioinformatics uses biology, ...

tools. The rise of

high-throughput screening High-throughput screening (HTS) is a method for scientific discovery especially used in drug discovery and relevant to the fields of biology, materials science and chemistry. Using robotics, data processing/control software, liquid handling device ...

technologies provided vast datasets, which fueled the need for computational methods to manage and interpret complex toxicological data.Rusyn, I., & Daston, G. P. (2010). Computational Toxicology: Realizing the Promise of the Toxicity Testing in the 21st Century. Environmental Health Perspectives, 118(8), 1047–1050. https://doi.org/10.1289/ehp.1001925 In the early 21st century, the establishment of initiatives such as the U.S. Environmental Protection Agency's, or EPA's, ToxCast program marked a significant milestone. ToxCast aimed to integrate computational and experimental data to improve toxicity prediction and reduce reliance on

animal testing Animal testing, also known as animal experimentation, animal research, and ''in vivo'' testing, is the use of animals, as model organisms, in experiments that seek answers to scientific and medical questions. This approach can be contrasted ...

. During this time, advances in

machine learning Machine learning (ML) is a field of study in artificial intelligence concerned with the development and study of Computational statistics, statistical algorithms that can learn from data and generalise to unseen data, and thus perform Task ( ...

and

artificial intelligence Artificial intelligence (AI) is the capability of computer, computational systems to perform tasks typically associated with human intelligence, such as learning, reasoning, problem-solving, perception, and decision-making. It is a field of re ...

further transformed the field, enabling the analysis of large-scale datasets and the development of predictive models with greater accuracy. Today, computational toxicology continues to evolve, driven by innovations in omics technologies,

big data Big data primarily refers to data sets that are too large or complex to be dealt with by traditional data processing, data-processing application software, software. Data with many entries (rows) offer greater statistical power, while data with ...

analytics, and regulatory science. It plays a crucial role in risk assessment, drug development, and

environmental protection Environmental protection, or environment protection, refers to the taking of measures to protecting the natural environment, prevent pollution and maintain ecological balance. Action may be taken by individuals, advocacy groups and governments. ...

, offering faster and more

ethical Ethics is the philosophical study of moral phenomena. Also called moral philosophy, it investigates normative questions about what people ought to do or which behavior is morally right. Its main branches include normative ethics, applied e ...

alternatives to traditional toxicological testing.

References

{{Med-toxic-stub Drug discovery Toxicology