AI in Drug Discovery

Posted by: Dr. T. Kumaresan

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AI in Drug Discovery: Unveiling Safe and Effective Treatments

The multifarious nature of new drugs can be processed by using classical protocols is too complex, time-consuming, and expensive (billions of dollars) process to complete. Nevertheless, recent progressions in artificial intelligence (AI) such as machine learning (ML) and natural language processing techniques have the potential to streamline the process of drug discovery such as reducing the time and costs involved which leads to providing more effective and efficient treatments without any deferral. Also, using the deep learning (DL) technique can able to predict the ability of drug candidates with great accuracy. Additionally, AI methods have proven successful in predicting the potential drug toxicity of candidates.


Leveraging Big Data for Better Drug Discovery

Augmentation of the target prediction process can be performed for large data sets by leveraging machine learning algorithms that may not be superficial to human researchers. Recently, a deep learning (DL) algorithm has been accomplished for a dataset of identified and characterized drug compounds, along with their corresponding biological activity. With the aid of these protocols, able to predict the activity and toxicity of novel potential drug compounds with high accuracy. In this connection, grouping of known toxic and non-toxic compounds in large databases can be achieved through ML.


Virtual screening and optimization of compounds

With the advent of AI, the possibility of predicting the protein-drug molecular interactions, approximating bioactivities, and digitally screening and optimizing compounds. Artificial intelligence (AI) can aid in virtual screening by creating predictive models to identify the better binding positions to target proteins. To train these models, structural details, molecular descriptors, and known protein-ligand complexes can be used. When developing a new medication, it is important to account for the physico-chemical characteristics of the substance like solubility, intrinsic permeability, degree of ionization, and partition coefficient (logP).


Pre-clinical and clinical development

In the pipeline of drug design, predicting potential drug responses is a crucial phase. By utilizing binding affinity or free energy of binding, machine learning techniques based on similarity or features can be utilized to forecast a drug’s effect on specific cells as well as the effectiveness of a drug-target interaction. In contrast to feature-based approaches, which identify specific characteristics of both medications and targets, similar approaches attempted to assume that similar pharmaceuticals operate on similar targets. Convolution and attention mechanisms are used in deep learning-based approaches like Deep Conv-DTI and Deep Affinity to learn the embedding of medications and targets. AI-based methods can help choose possible subjects for pre-clinical studies by finding pertinent biomarkers for human diseases and predicting possible


FDA approval and post-market analysis

Natural language processing (NLP) serves to mine the scientific literature to report drug-related information like drug toxicity based on side effects to provide programmed assessments for FDA approval or patent applications. Drug recommendations can be made with NLP-based sentiment analysis techniques. Pharmaceutical industries can maximize their profitable funds by using machine learning-based methods to assess the product’s credible sales.


Emerging AI-based software tools for drug discovery

AI technologies have the potential to revolutionize drug discovery by allowing scientists to quickly evaluate massive data sets, create novel compounds, and assess the possible therapeutic candidates’ efficacy. A few of the well-liked AI systems for applications related to drug discovery are given below.



An extremely difficult and intricate task is predicting the three-dimensional structures of proteins based just on their amino acid sequence. DeepMind’s AlphaFold2 is publicly available on Google Colab and has attained a breakthrough degree of accuracy.



A Tensorflow wrapper that comprehends and simplifies the study of chemical datasets is the DeepChem library. It has been applied to drug development and application projects (e.g., modeling BACE-1 inhibitors) as well as algorithmic research into one-shot deep learning algorithms. In addition to analyzing protein structures, DeepChem may be used to count the number of cells in a microscopic image and forecast the small molecule dissolution capacity and medications based on their binding affinity to targets. In DeepChem package, it includes MoleculeNet, which has 700,000 compounds.



DeeperBind is a long and short-term recurrent convolutional network that predicts protein binding specificity about DNA probes. Probe sequence dynamics are effectively predicted by DeeperBind. Additionally, datasets with sequences of varying lengths can be used for testing and training.



Recurrent and convolutional neural networks are combined in DeepAffinity, a semi-supervised model, to predict the efficacy of binding affinity between a drug and a target molecule. The model jointly encodes molecular illustrations under distinct structurally interpreted protein sequence projections obtained by using both labeled and unlabeled data. RNN-CNN models, random forest, and ensemble approaches were all surpassed by Deep Affinity.


The background of drug discovery is undergoing a transformative shift with AI emerging as a powerful ally. From molecule design to patient stratification, AI is proving its worth in different stages of the drug development process. While challenges persist, the successes in clinical trials and the ability to explore novel chemical spaces herald a promising era for AI in pharmaceuticals. The AI revolution is reshaping drug discovery, offering a glimpse of a more efficient, cost-effective, and innovative future. As the pharmaceutical industry navigates the uncharted territory of AI-developed drugs, one thing is certain – the future of drug design is being transformed by the capabilities of artificial intelligence.




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