Application of AI for Faster Drug Discovery and Development

Monika Mate
3 min readSep 16, 2021

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Artificial Intelligence in drug discovery and development

Artificial intelligence (AI) is the simulation of human intelligence processes by machines, especially computer systems. AI is a technology-based system involving several advanced tools and networks that can mimic human intelligence. Concurrently, it does not threaten to substitute human physical presence completely. It helps reduces the human workload and moreover accomplishing targets in a short period.

The use of AI has been increasing in various sectors of society, particularly the pharmaceutical industry. AI is used in diverse regions of pharmaceutical industry such as drug discovery and development, drug repurposing, improving pharmaceutical productivity, and clinical trials. Using the AI methods for drug discovery and vaccine designing can be built in seconds and minutes provided the specifics of the virus which traditionally would take months and years. This saves time and capital.

The drug discovery and development process start with detection of hit and lead compounds from the chemical world comprising of more than billions of molecules. This process is time-consuming and expensive but this issue can be addressed by using AI. AI can recognize hit and lead compounds, and produce a rapid substantiate of the drug target, and optimization of the drug structure designs.

AI is also used for vaccine designing. The AI methods are used to study, and analyze potential mutations of viruses to predict optimum vaccines. The work of scientist is made easy by this and the next step they work on is to identify the best to develop vaccine. In this process the AI is also used for predicting 3D structure of target protein, predicting drug protein interactions, and determining drug activity.

The traditional processes to produce vaccines and control the virus require growing the pathogen in the lab, deactivating it and injecting the virus that caused a disease. The process is tedious and takes more than one year, during which the disease spreads. The machine learning model can accomplish vaccine design process in matter of few seconds or minutes. This way best possible vaccines are found quickly. In case of coronavirus the multi-epitope vaccine was developed using AI which can attack the spike proteins that the corona virus uses to bind and penetrate a host body.

The primary data used in AI system comes from bioinformatics database such as the Immune Epitope Database (IEDB), GenBank (Genetic Sequence Databank), PIR (Protein Information Resource). The IEDB is major source for AI as scientists around the world has been collating data about coronavirus and other diseases. It was created to assist biomedical research in development of new vaccines, diagnostics and therapeutics, and it contains virus pathogen resource, complementary repository of information about pathogenic viruses and information about epitopes of different species.

There is still a lot of room for AI to grow in Pharmaceutical and Biotechnology industry. Making a shift to Artificial intelligence for taking procedures in drug development and other practices is a way forward. AI will keep us a step ahead of any threat we want to mitigate in future.

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