Overview of in silico studies
An in silico study is one performed via simulation on a computer. In silico simulations are frequently used to predict how a compound will react with proteins in the body or with pathogens.
Common applications for in silico studies include
- Drug candidate screening (molecular docking studies)
- Prediction of adverse drug reactions
- Whole cell simulations
- Sequencing (in silico PCR)
Advantages of in silico studies
- Analyses can be performed simply and cheaply using only a computer and the necessary software. During the global lockdowns of the 2020 COVID-19 pandemic, many researchers were able to contribute to research efforts via in silico methods.
- Studies do not employ the use of human subjects, animal models, or cell culture, so they typically do not require ethics oversight or specialized equipment.
- Results are obtained extremely quickly relative to other types of research.
- Molecular docking studies can be used to quickly assess the feasibility of repurposing a known drug for the treatment of a new disease and to explore potential side effects resulting from off-target interactions.
Caveats of in silico studies
- The real-world interactions between small molecules and proteins still rely on validation via physical experiments.
- The findings of molecular docking studies exploring the potential efficacy of a drug in treating a disease tend not to translate well to application in cells, animals, or humans.
What to keep in mind when reading an in silico study
- Studies that use in silico methods should have robust methodology detailing the exact software used and steps taken, as with a physical experiment.
- It is considered best practice to supply as much accessible data and code as possible so that other researchers can replicate or build on the work.
- Interpretation of in silico studies should be measured and restrained, and authors should acknowledge the need for follow-up in vitro experiments to validate their conclusions.
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