Artificial Intelligence In Drug Discovery And Development

AI in drug development sounds something not logical right?? How exactly can AI and ML be a part of drug development??

AI is currently a thriving field and is increasing in various sectors of society, including the pharmaceutical industry. AI now plays an essential part in drug discovery and development, drug repurposing, improving pharmaceutical productivity, and clinical trials. AI in the pharmaceutical sector reduces human workload and also helps in achieving the targets faster.?

First things first. What does AI consist of?

AI is a broad domain involving reasoning, knowledge representation, and the functional paradigm of machine learning. DL is a superset of ML, which includes artificial neural networks (ANNs).

AI in the development of pharmaceutical products

AI is used extensively in the development of pharmaceutical products. It aids in drug design and decision making, which will determine the right therapy for a patient, which includes personalized medicines, and also manage the clinical data generated and use it for further drug development. One of the examples is E-VAL, which is an analytical and decision-making AI. E-VAL is a platform which is developed by Eularis and it uses ML algorithms along with a user-user interface and creates analytical roadmaps.

But, how exactly is AI involved in drug discovery?

Let's have an insight about drugs.? The very vast chemical space, hich comprises >10^(60) molecules, fosters the development of a large number of drug molecules. If it was to be taken by humans, it would be a time-consuming and expensive task, which can be tackled easily by bringing AI into the picture.? AI can recognize hit and lead compounds and it can provide a quicker validation of the drug target and optimization of the drug structure.

Looking at a few examples of how AI is used in different domains of pharmaceuticals? -?

Drug design:

1. AI helps in predicting the 3D structure of the target protein?
2. AI helps in predicting drug-protein interactions?
3. AI helps in determining drug activity

Polypharmacology:

1. Designing Bio specific drug molecules
2. Designing multi-target drug molecules?

Chemical synthesis

1. AI helps in the prediction of reaction yield
2. ?AI helps in the prediction of retrosynthesis pathways?
3. Developing insights into the reaction mechanism?
4. In designing the synthetic route

Drug repurposing?

1. Identification of therapeutic target
2. Prediction of new therapeutic use

?Drug screening

1. ?Prediction of toxicity
2. ?Prediction of bioactivity
3. ?Prediction of physiochemical property
4. ?Identification and classification of target cells

What does the future hold?

The introduction of AI into the pharmaceutical field, especially to the field of drug discovery is a new process and the progress so far is extraordinary the growth of AI in this field will be beneficial for the entire health sector. It is the biggest opportunity for the future, where AI aids in the acceleration of drug discovery and reduction of attrition rates, ultimately making novel drugs available to patients, faster. According to Friedrich Rippmann, “There are so many opportunities to apply AI in drug discovery. But at the moment we’re hindered at times by the prohibitive costs involved. As more competition emerges, we will see costs coming down – opening up exciting possibilities for new discoveries in diverse fields.”