These studies have already produced findings that have made waves in the medical sector.įor example, in silico methods (software emulations) were used in a 2009 study that predicted how certain already-approved drugs could be used to treat numerous drug-resistant strains of tuberculosis. Often, they are being used to explore how novel therapeutics interact with certain molecules in the body, biological tissues, and pathogens. While in silico studies are a relatively new method of investigating hypotheses, the number of research projects that have begun to rely on these methods is rapidly growing. Other early uses of the term appear in early 1990s publications including Sieburg (1990) and Danchin (1991). It was used by mathematician Pedro Miramontes, from the National Autonomous University of Mexico (UNAM), who categorized the biological experiments conducted purely via a computer with the term “ in silico”. It seems it first appeared in public in 1989 when it was used in the “Cellular Automata: Theory and Applications” workshop held in New Mexico. The origin of the use of the term in the field of pharmacology is unclear. In silico originally meant “performed on computer or via computer simulation”, in modern science it refers to experimental techniques performed by computers and is related to the more established terms of in vivo and in vitro studies. It is a relatively new term used to describe an emerging area of study. The term ‘ in silico’ has not been around in the scientific community for many years. The development of in silico techniques in pharmacology Here, we discuss the development of in silico methods and cover the most commonly used techniques. The use of such models is growing in popularity, and already they have been successful in achieving numerous advancements in a range of pharmacological areas such as the clarification of absorption, distribution, metabolism, excretion and toxicity properties, the discovery and optimization of novel molecules, and physicochemical characterization. Usually, in silico methods are used alongside in vitro models. The term ‘ in silico’ refers to computational models that investigate pharmacological hypotheses using methods such as databases, data analysis tools, data mining, homology models, machine learning, pharmacophores, quantitative structure-activity relationships, and network analysis tools. In recent years in silico models have become increasingly popular. In vitro models do not account for the complex interactions that occur in vivo and how these interactions may influence the hypothesis being studied. In vivo models present risk to those recruited for the study, or rely on animal models where findings may not apply to humans. However, these methods are not without their limitations. To date, in vitro, and in vivo models have produced the vast majority of data in this area. Over the years, scientists have been able to establish qualitative and semi-quantitative relations between brain activity and the molecular structure of neural tissues. Thanks to carefully designed studies and continuous advancements in the technology available to measure and analyze biological samples and subjects, our knowledge of biological systems continues to grow. Over the last century, scientific research in the field of pharmacology has evolved greatly. By Sarah Moore Reviewed by Emily Henderson, B.Sc.
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