Application of Machine Leaning in Drug Discovery and Development

2012 ◽  
pp. 1460-1482
Author(s):  
Shuxing Zhang
Keyword(s):  
Machine Learning ◽  
Drug Discovery ◽  
Model Building ◽  
Pharmaceutical Research ◽  
Machine Learning Techniques ◽  
High Dimensional ◽  
Lead Discovery ◽  
Drug Discovery And Development ◽  
Learning Techniques ◽  
Machine Leaning

Machine learning techniques have been widely used in drug discovery and development, particularly in the areas of cheminformatics, bioinformatics and other types of pharmaceutical research. It has been demonstrated they are suitable for large high dimensional data, and the models built with these methods can be used for robust external predictions. However, various problems and challenges still exist, and new approaches are in great need. In this Chapter, the authors will review the current development of machine learning techniques, and especially focus on several machine learning techniques they developed as well as their application to model building, lead discovery via virtual screening, integration with molecular docking, and prediction of off-target properties. The authors will suggest some potential different avenues to unify different disciplines, such as cheminformatics, bioinformatics and systems biology, for the purpose of developing integrated in silico drug discovery and development approaches.

Application of Machine Leaning in Drug Discovery and Development

2011 ◽  
pp. 235-256 ◽  
Author(s):  
Shuxing Zhang
Keyword(s):  
Machine Learning ◽  
Drug Discovery ◽  
Model Building ◽  
Pharmaceutical Research ◽  
Machine Learning Techniques ◽  
High Dimensional ◽  
Lead Discovery ◽  
Drug Discovery And Development ◽  
Learning Techniques ◽  
Machine Leaning

Machine learning techniques have been widely used in drug discovery and development, particularly in the areas of cheminformatics, bioinformatics and other types of pharmaceutical research. It has been demonstrated they are suitable for large high dimensional data, and the models built with these methods can be used for robust external predictions. However, various problems and challenges still exist, and new approaches are in great need. In this Chapter, the authors will review the current development of machine learning techniques, and especially focus on several machine learning techniques they developed as well as their application to model building, lead discovery via virtual screening, integration with molecular docking, and prediction of off-target properties. The authors will suggest some potential different avenues to unify different disciplines, such as cheminformatics, bioinformatics and systems biology, for the purpose of developing integrated in silico drug discovery and development approaches.

scholarly journals Cocrystal Prediction Using Machine Learning Models and Descriptors

2021 ◽  
Vol 11 (3) ◽  
pp. 1323
Author(s):  
Medard Edmund Mswahili ◽  
Min-Jeong Lee ◽  
Gati Lother Martin ◽  
Junghyun Kim ◽  
Paul Kim ◽  
...  
Keyword(s):  
Machine Learning ◽  
Academic Research ◽  
Pharmaceutical Research ◽  
Machine Learning Techniques ◽  
Learning Models ◽  
Pharmaceutical Ingredients ◽  
Learning Techniques ◽  
Comparable Performance ◽  
Selection Algorithms ◽  
Machine Learning Models

Cocrystals are of much interest in industrial application as well as academic research, and screening of suitable coformers for active pharmaceutical ingredients is the most crucial and challenging step in cocrystal development. Recently, machine learning techniques are attracting researchers in many fields including pharmaceutical research such as quantitative structure-activity/property relationship. In this paper, we develop machine learning models to predict cocrystal formation. We extract descriptor values from simplified molecular-input line-entry system (SMILES) of compounds and compare the machine learning models by experiments with our collected data of 1476 instances. As a result, we found that artificial neural network shows great potential as it has the best accuracy, sensitivity, and F1 score. We also found that the model achieved comparable performance with about half of the descriptors chosen by feature selection algorithms. We believe that this will contribute to faster and more accurate cocrystal development.

Survey of Machine Learning Techniques in Drug Discovery

2019 ◽  
Vol 20 (3) ◽  
pp. 185-193 ◽  
Author(s):  
Natalie Stephenson ◽  
Emily Shane ◽  
Jessica Chase ◽  
Jason Rowland ◽  
David Ries ◽  
...  
Keyword(s):  
Machine Learning ◽  
Drug Discovery ◽  
Large Scale ◽  
State Of The Art ◽  
New Drugs ◽  
Machine Learning Techniques ◽  
Current Status ◽  
Learning Techniques ◽  
Pharmaceutical Industries ◽  
Current Stage

Background:Drug discovery, which is the process of discovering new candidate medications, is very important for pharmaceutical industries. At its current stage, discovering new drugs is still a very expensive and time-consuming process, requiring Phases I, II and III for clinical trials. Recently, machine learning techniques in Artificial Intelligence (AI), especially the deep learning techniques which allow a computational model to generate multiple layers, have been widely applied and achieved state-of-the-art performance in different fields, such as speech recognition, image classification, bioinformatics, etc. One very important application of these AI techniques is in the field of drug discovery.Methods:We did a large-scale literature search on existing scientific websites (e.g, ScienceDirect, Arxiv) and startup companies to understand current status of machine learning techniques in drug discovery.Results:Our experiments demonstrated that there are different patterns in machine learning fields and drug discovery fields. For example, keywords like prediction, brain, discovery, and treatment are usually in drug discovery fields. Also, the total number of papers published in drug discovery fields with machine learning techniques is increasing every year.Conclusion:The main focus of this survey is to understand the current status of machine learning techniques in the drug discovery field within both academic and industrial settings, and discuss its potential future applications. Several interesting patterns for machine learning techniques in drug discovery fields are discussed in this survey.

scholarly journals Review of Machine Learning Methods for the Prediction and Reconstruction of Metabolic Pathways

2021 ◽  
Vol 8 ◽  
Author(s):  
Hayat Ali Shah ◽  
Juan Liu ◽  
Zhihui Yang ◽  
Jing Feng
Keyword(s):  
Machine Learning ◽  
Synthetic Biology ◽  
Metabolic Pathways ◽  
Machine Learning Techniques ◽  
Research Progress ◽  
Related Data ◽  
Pathway Reconstruction ◽  
Learning Techniques ◽  
Machine Leaning ◽  
Active Research

Prediction and reconstruction of metabolic pathways play significant roles in many fields such as genetic engineering, metabolic engineering, drug discovery, and are becoming the most active research topics in synthetic biology. With the increase of related data and with the development of machine learning techniques, there have many machine leaning based methods been proposed for prediction or reconstruction of metabolic pathways. Machine learning techniques are showing state-of-the-art performance to handle the rapidly increasing volume of data in synthetic biology. To support researchers in this field, we briefly review the research progress of metabolic pathway reconstruction and prediction based on machine learning. Some challenging issues in the reconstruction of metabolic pathways are also discussed in this paper.

scholarly journals Prediction of Liver Diseases by Using Few Machine Learning Based Approaches

2020 ◽  
pp. 85-90
Keyword(s):  
Machine Learning ◽  
Comparative Analysis ◽  
Liver Diseases ◽  
Model Building ◽  
Medical Science ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Classification Algorithms ◽  
K Nearest Neighbors ◽  
Learning Techniques

Advancement in medical science has always been one of the most vital aspects of the human race. With the progress in technology, the use of modern techniques and equipment is always imposed on treatment purposes. Nowadays, machine learning techniques have widely been used in medical science for assuring accuracy. In this work, we have constructed computational model building techniques for liver disease prediction accurately. We used some efficient classification algorithms: Random Forest, Perceptron, Decision Tree, K-Nearest Neighbors (KNN), and Support Vector Machine (SVM) for predicting liver diseases. Our works provide the implementation of hybrid model construction and comparative analysis for improving prediction performance. At first, classification algorithms are applied to the original liver patient datasets collected from the UCI repository. Then we analyzed features and tweaked to improve the performance of our predictor and made a comparative analysis among the classifiers. We examined that, KNN algorithm outperformed all other techniques with feature selection.

scholarly journals Application of Machine Learning in Translational Medicine: Current Status and Future Opportunities

2021 ◽  
Vol 23 (4) ◽  
Author(s):  
Nadia Terranova ◽  
Karthik Venkatakrishnan ◽  
Lisa J. Benincosa
Keyword(s):  
Machine Learning ◽  
Drug Discovery ◽  
Precision Medicine ◽  
Translational Medicine ◽  
Pharmaceutical Research ◽  
Current Status ◽  
Data Sets ◽  
Patient Centered ◽  
Drug Discovery And Development ◽  
Reverse Translation

AbstractThe exponential increase in our ability to harness multi-dimensional biological and clinical data from experimental to real-world settings has transformed pharmaceutical research and development in recent years, with increasing applications of artificial intelligence (AI) and machine learning (ML). Patient-centered iterative forward and reverse translation is at the heart of precision medicine discovery and development across the continuum from target validation to optimization of pharmacotherapy. Integration of advanced analytics into the practice of Translational Medicine is now a fundamental enabler to fully exploit information contained in diverse sources of big data sets such as “omics” data, as illustrated by deep characterizations of the genome, transcriptome, proteome, metabolome, microbiome, and exposome. In this commentary, we provide an overview of ML applications in drug discovery and development, aligned with the three strategic pillars of Translational Medicine (target, patient, dose) and offer perspectives on their potential to transform the science and practice of the discipline. Opportunities for integrating ML approaches into the discipline of Pharmacometrics are discussed and will revolutionize the practice of model-informed drug discovery and development. Finally, we posit that joint efforts of Clinical Pharmacology, Bioinformatics, and Biomarker Technology experts are vital in cross-functional team settings to realize the promise of AI/ML-enabled Translational and Precision Medicine.

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