In recent years, artificial intelligence (AI) in the pharmaceutical industry has gained significant traction, especially in the drug discovery field, as this technology can identify and develop new medications, helping AI researchers and pharmaceutical scientists eliminate the traditional and labor-intensive techniques of trial-and-error experimentation and high-throughput screening.
The successful application of AI techniques and their subsets, such as machine learning (ML) and natural language processing (NLP), also offers the potential to accelerate and improve the conventional method of accurate data analysis for large data sets. AI and ML-based methods such as deep learning (DL) predict the efficacy of drug compounds to understand the accrual and target audience of drug use.
For example, today’s virtual chemical databases contain characterized and identified compounds. With the support of AI technologies along with high-performance quantum computing and hybrid cloud technologies, pharmaceutical scientists can accelerate drug discovery through existing data and the experimentation and testing of hypothesized drugs, which leads to knowledge generation and the creation of new hypotheses.
The Role of ML and DL in Envisioning Drug Effectiveness and Toxicity
In this section, we will understand the role of the two most important technologies, i.e., machine learning and deep learning, which have helped both AI researchers and pharmaceutical scientists develop and discover new drugs without any challenges:
Machine learning in drug discovery
Drug discovery is an intricate and lengthy process that requires the utmost attention to identify potential drug candidates that can effectively treat various acute and chronic drugs, which can transform the pharmaceutical industry by speeding up the prediction of toxicity and efficacy of potential drug compounds, improving precision, and decreasing costs. Based on the large set of data, ML algorithms can identify trends and patterns that may not be visible to pharma scientists, which enables the proposal of new bioactive compounds that offer minimum side effects in a faster process. This significant contribution prevents the toxicity of potential drug compounds by addressing whether the drug interacts with the drug candidates and how the novel drug pairs with other drugs.
Deep learning in drug discovery
Deep learning (DL) is a specialized form of machine learning that uses artificial neural networks to learn and examine data. The DL models in the pharmaceutical industry have different algorithms and multiple layers of neural networks that read unstructured and raw data, eliminating the laborious work of AI engineers and pharma scientists. The DL model can handle complex data through images, texts, and sequences, especially during “screen polymers for gene delivery in silico.” These data were further used to train and evaluate several state-of-the-art ML algorithms for developing structured “PBAE polymers in a machine-readable format.”
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