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Abstract

The document discusses the transformative impact of Artificial Intelligence (AI) and Machine Learning (ML) on drug discovery, highlighting their ability to enhance efficiency, accuracy, and cost-effectiveness across various stages of drug development. It emphasizes the integration of AI techniques such as deep learning in molecular property prediction, target identification, and chemical synthesis, while also addressing challenges like data quality and model interpretability. The research underscores the potential for AI and ML to revolutionize the pharmaceutical industry, despite existing limitations.

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Pratyush Barik
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25 views

Abstract

The document discusses the transformative impact of Artificial Intelligence (AI) and Machine Learning (ML) on drug discovery, highlighting their ability to enhance efficiency, accuracy, and cost-effectiveness across various stages of drug development. It emphasizes the integration of AI techniques such as deep learning in molecular property prediction, target identification, and chemical synthesis, while also addressing challenges like data quality and model interpretability. The research underscores the potential for AI and ML to revolutionize the pharmaceutical industry, despite existing limitations.

Uploaded by

Pratyush Barik
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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Title: Advancing Drug Discovery via Artificial Intelligence

Researchers: H.C. Stephen Chan, Hanbin Shan, Thamani Dahoun, Horst Vogel, and
Shuguang Yuan)
Abstract
Drug discovery is a complex, expensive, and time-consuming process, often requiring over a
decade and billions of dollars to bring a new drug to market. Recent advancements in
Artificial Intelligence (AI) have revolutionized the pharmaceutical industry by accelerating
various stages of drug development. AI-driven methods, particularly machine learning (ML)
and deep learning (DL), enhance molecular property prediction, drug-target interaction
analysis, and chemical synthesis planning. AI-based models improve the accuracy of target
identification, optimize high-throughput screening, and facilitate structure-based drug design.
Additionally, AI assists in retrosynthesis pathway prediction, automating reaction feasibility
assessments and optimizing chemical yield prediction. By integrating AI with experimental
and computational approaches, the drug discovery pipeline becomes more efficient, cost-
effective, and scalable. Despite challenges such as data quality, interpretability of AI models,
and binding affinity prediction accuracy, AI continues to transform the pharmaceutical
landscape, reducing the time and cost required for drug development. This paper explores
emerging AI applications in drug discovery, highlighting their impact, limitations, and future
prospects.

Title: Applications of Machine Learning in Drug Discovery and Development


Researchers: Jessica Vamathevan, Dominic Clark, Paul Czodrowski, Ian Dunham, Edgardo
Ferran, George Lee, Bin Li, Anant Madabhushi, Parantu Shah, Michaela Spitzer, Shanrong
Zhao
Abstract
The integration of Machine Learning (ML) in drug discovery and development has
significantly improved the efficiency, accuracy, and cost-effectiveness of pharmaceutical
research. ML algorithms facilitate various stages of drug development, including target
identification, compound screening, biomarker discovery, and clinical trial optimization.
Deep Learning (DL) models enhance molecular property prediction and accelerate chemical
synthesis planning, leading to faster drug development cycles. Additionally, ML-driven
computational pathology and genomics-based insights contribute to precision medicine,
improving patient-specific treatment strategies. However, challenges such as data quality,
model interpretability, and reproducibility remain barriers to widespread adoption.
Addressing these challenges through improved algorithms, standardized datasets, and
regulatory compliance will be crucial for fully harnessing AI's potential in the pharmaceutical
industry.
Title: Artificial Intelligence to Deep Learning: Machine Intelligence Approach for Drug
Discovery
Researchers: Rohan Gupta, Devesh Srivastava, Mehar Sahu, Swati Tiwari, Rashmi K.
Ambasta, Pravir Kumar
Published In: Molecular Diversity (2021), Springer Nature
Abstract
The application of Artificial Intelligence (AI) and Deep Learning (DL) in drug discovery has
transformed the pharmaceutical industry by accelerating drug design, optimizing target
identification, and improving efficacy. Traditional drug development faces challenges such as
high costs, inefficiency, and complex data analysis from genomics, proteomics, and clinical
trials. AI-driven approaches, including machine learning (ML) models, artificial neural
networks, and deep neural networks, enhance various drug discovery processes, such as
molecular screening, toxicity prediction, drug repositioning, and chemical synthesis. AI-
integrated computational drug design, structure-based virtual screening, and quantitative
structure–activity relationship (QSAR) modeling significantly reduce time and costs. Despite
advancements, challenges such as data standardization, model interpretability, and validation
remain. This paper explores AI’s role in modern drug discovery, emphasizing the potential of
deep learning to revolutionize the field.

Title: Big Data and Artificial Intelligence Modeling for Drug Discovery
Researcher: Hao Zhu Abstract:
Abstract
Modern drug discovery has entered the era of big data due to the vast amounts of data
available for drug candidates. The development of artificial intelligence strategies to
implement innovative modeling based on the dynamic, heterogeneous, and large character of
drug data sets is critical to this transition. As a result, current artificial intelligence techniques,
such as deep learning and related modeling studies, provide new ways for evaluating the
efficacy and safety of drug candidates based on big data modeling and analysis. The resulting
models gave significant insights into the continuum from chemical structure to in vitro, in
vivo, and clinical results. Recent modeling studies have benefited greatly from novel data
mining, curation, and management approaches. In conclusion, the current progress of
artificial intelligence in the big data era has set the stage for future rational drug development
and optimization, which will have a substantial impact on drug discovery procedures and,
eventually, public health.
Title: Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics
Using Diverse Drug Discovery Data Sets
Researcher: Alexandru Korotcov, Valery Tkachenko, Daniel P. Russo, and Sean Ekins
Abstract
Machine learning has played a key role in pharmaceutical research for decades, with
fingerprint-based molecular descriptors and Bayesian methods widely applied for drug
discovery. Deep learning, an advanced neural network-based approach, is gaining traction in
pharmaceutical applications such as docking and virtual screening. It offers potential
advantages over traditional models by leveraging multiple hidden layers to enhance
predictive accuracy.
This study compares deep learning with other machine learning methods across diverse
pharmaceutical data sets, including solubility, probe-likeness, hERG, KCNQ1, bubonic
plague, Chagas, tuberculosis, and malaria. These data sets cover whole cell screens,
individual proteins, and physicochemical properties. Using FCFP6 fingerprints, deep neural
networks (DNN) outperformed SVM and other models based on multiple metrics, including
AUC, F1 score, Cohen’s kappa, and Matthews correlation coefficient. Ranked normalized
scores showed DNN ranked highest, followed by SVM and other methods.
Radar plots visualizing training and test sets highlight potential overfitting. These findings
emphasize the need for larger-scale comparisons, prospective testing, and evaluating different
DNN architectures and fingerprint types to improve pharmaceutical applications.

Title: Deep Learning in Drug Discovery


Researcher: Erik Gawehn, Jan A. Hiss, and Gisbert Schneider.
Abstract
Deep learning techniques are gaining traction in the field of drug discovery due to their
ability to identify complex patterns in large datasets. This article provides an overview of
deep learning methods and their potential applications in computer-assisted drug discovery
and design. The authors specifically focus on deep neural networks, restricted Boltzmann
machine networks, and convolutional networks, highlighting their advantages in handling
complex data in the life sciences. While deep learning has shown promising results in other
fields, its application in drug discovery is still limited, making it an area ripe for exploration.
The authors conclude that deep learning has the potential to revolutionize the field of drug
discovery, but caution that it should be used judiciously, with a full understanding of its
strengths and limitations.
Title: Drug Discovery Approaches using Quantum Machine Learning
Researcher: Junde Li, Mahabubul Alam, Congzhou Sha, Jian Wang, Nikolay V. Dokholyan,
Swaroop Ghosh
Abstract
The traditional drug discovery pipeline is a lengthy process that can take over a decade and
cost billions of dollars. Deep generative and discriminative models are widely used to
accelerate and reduce the cost of drug development. Classical machines cannot efficiently
produce atypical patterns of quantum computers which might improve the training quality of
learning tasks. We propose a suite of quantum machine learning techniques e.g., generative
adversarial network (GAN), convolutional neural network (CNN) and variational auto-
encoder (VAE) to generate small drug molecules, classify binding pockets in proteins, and
generate large drug molecules, respectively. We believe that quantum machine learning can
significantly improve the efficiency of drug discovery and development.

Title: Drug discovery with explainable artificial intelligence


Researcher: José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
Abstract
Deep learning holds great promise for drug discovery, including advanced image analysis,
prediction of molecular structure and function, and automated generation of innovative
chemical entities with bespoke properties. Despite the growing number of successful
prospective applications, the underlying mathematical models often remain elusive to
interpretation by the human mind. There is a demand for 'explainable' deep learning methods
to address the need for a new narrative of the machine language of the molecular sciences.
This Review summarizes the most prominent algorithmic concepts of explainable artificial
intelligence, and forecasts future opportunities, potential applications as well as several
remaining challenges. We also hope it encourages additional efforts towards the development
and acceptance of explainable artificial intelligence techniques.

Title: Artificial intelligence and machine learning for drug discovery, design and
repurposing: methods and applications
Researcher: Pan Zheng, Xiangxiang Zeng, Xun Wang, and Pingjian Ding
Abstract
Artificial intelligence (AI) and machine learning methods are being used to solve many
science and engineering challenges. Drug and pharmaceutical research are ideal testing
grounds for these techniques. Drug design is crucial to the drug discovery and development
process, and since the start of the new century, drug discovery, design and repurposing using
AI and machine learning approaches have benefited computer-aided pharmaceutical research
at all stages of the drug development cycle. This Research Topic attracted the attention of
researchers from medical, pharmaceutical, biochemical, computer science and other related
fields. This Research Topic covers a wide range of studies, including drug-target interaction,
protein-protein interaction, drug-drug interaction, biomedical named entity recognition, and
lesion detection.

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