Virtual Screening Meets Deep Learning

2018 ◽  
Vol 15 (1) ◽  
pp. 6-28 ◽  
Author(s):  
Javier Pérez-Sianes ◽  
Horacio Pérez-Sánchez ◽  
Fernando Díaz
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Deep Learning ◽  
Virtual Screening ◽  
Great Increase ◽  
New Drugs ◽  
Learning Approach ◽  
Screening Strategies ◽  
Computer Aided ◽  
Recent Developments

Background: Automated compound testing is currently the de facto standard method for drug screening, but it has not brought the great increase in the number of new drugs that was expected. Computer- aided compounds search, known as Virtual Screening, has shown the benefits to this field as a complement or even alternative to the robotic drug discovery. There are different methods and approaches to address this problem and most of them are often included in one of the main screening strategies. Machine learning, however, has established itself as a virtual screening methodology in its own right and it may grow in popularity with the new trends on artificial intelligence. Objective: This paper will attempt to provide a comprehensive and structured review that collects the most important proposals made so far in this area of research. Particular attention is given to some recent developments carried out in the machine learning field: the deep learning approach, which is pointed out as a future key player in the virtual screening landscape.

scholarly journals Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

2020 ◽  
Author(s):  
Amol Thakkar ◽  
Veronika Chadimova ◽  
Esben Jannik Bjerrum ◽  
Ola Engkvist ◽  
Jean-Louis Reymond
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Virtual Screening ◽  
Generative Models ◽  
Synthetic Route ◽  
Synthetic Accessibility ◽  
Wide Range ◽  
Computer Aided ◽  
Synthesis Planning ◽  
Retrosynthetic Analysis

<p>Computer aided synthesis planning (CASP) is part of a suite of artificial intelligence (AI) based tools that are able to propose synthesis to a wide range of compounds. However, at present they are too slow to be used to screen the synthetic feasibility of millions of generated or enumerated compounds before identification of potential bioactivity by virtual screening (VS) workflows. Herein we report a machine learning (ML) based method capable of classifying whether a synthetic route can be identified for a particular compound or not by the CASP tool AiZynthFinder. The resulting ML models return a retrosynthetic accessibility score (RAscore) of any molecule of interest, and computes 4,500 times faster than retrosynthetic analysis performed by the underlying CASP tool. The RAscore should be useful for the pre-screening millions of virtual molecules from enumerated databases or generative models for synthetic accessibility and produce higher quality databases for virtual screening of biological activity. </p>

A Review of Artificial Intelligence in Cerebrovascular Disease Imaging: Applications and Challenges

2021 ◽  
Vol 19 ◽  
Author(s):  
Xi Chen ◽  
Yu Lei ◽  
Jiabin Su ◽  
Heng Yang ◽  
Wei Ni ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Deep Learning ◽  
Medical Imaging ◽  
Arteriovenous Malformation ◽  
Moyamoya Disease ◽  
Cerebrovascular Diseases ◽  
Machine Learning Techniques ◽  
Computer Aided Detection ◽  
Computer Aided

Background: A variety of emerging medical imaging technologies based on artificial intelligence have been widely applied in many diseases, but they are still limited used in the cerebrovascular field even though the diseases can lead to catastrophic consequences. Objective: This work aims to discuss the current challenges and future directions of artificial intelligence technology in cerebrovascular diseases through reviewing the existing literature related to applications in terms of computer-aided detection, prediction and treatment of cerebrovascular diseases. Methods: Based on artificial intelligence applications in four representative cerebrovascular diseases including intracranial aneurysm, arteriovenous malformation, arteriosclerosis and moyamoya disease, this paper systematically reviews studies published between 2006 and 2021 in five databases: National Center for Biotechnology Information, Elsevier Science Direct, IEEE Xplore Digital Library, Web of Science and Springer Link. And three refinement steps were further conducted after identifying relevant literature from these databases. Results: For the popular research topic, most of the included publications involved computer-aided detection and prediction of aneurysms, while studies about arteriovenous malformation, arteriosclerosis and moyamoya disease showed an upward trend in recent years. For the algorithms, both conventional machine learning and deep learning algorithms were utilized in these publications, but machine learning techniques accounted for a larger proportion. Conclusion: Algorithms related to artificial intelligence, especially deep learning, are promising tools for medical imaging analysis and will enhance the performance of computer-aided detection, prediction and treatment of cerebrovascular diseases.

scholarly journals Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

2020 ◽  
Author(s):  
Amol Thakkar ◽  
Veronika Chadimova ◽  
Esben Jannik Bjerrum ◽  
Ola Engkvist ◽  
Jean-Louis Reymond
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Virtual Screening ◽  
Generative Models ◽  
Synthetic Route ◽  
Synthetic Accessibility ◽  
Wide Range ◽  
Computer Aided ◽  
Synthesis Planning ◽  
Retrosynthetic Analysis

<p>Computer aided synthesis planning (CASP) is part of a suite of artificial intelligence (AI) based tools that are able to propose synthesis to a wide range of compounds. However, at present they are too slow to be used to screen the synthetic feasibility of millions of generated or enumerated compounds before identification of potential bioactivity by virtual screening (VS) workflows. Herein we report a machine learning (ML) based method capable of classifying whether a synthetic route can be identified for a particular compound or not by the CASP tool AiZynthFinder. The resulting ML models return a retrosynthetic accessibility score (RAscore) of any molecule of interest, and computes 4,500 times faster than retrosynthetic analysis performed by the underlying CASP tool. The RAscore should be useful for the pre-screening millions of virtual molecules from enumerated databases or generative models for synthetic accessibility and produce higher quality databases for virtual screening of biological activity. </p>

scholarly journals DeePaC: predicting pathogenic potential of novel DNA with reverse-complement neural networks

2019 ◽  
Author(s):  
Jakub M Bartoszewicz ◽  
Anja Seidel ◽  
Robert Rentzsch ◽  
Bernhard Y Renard
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Deep Learning ◽  
Pathogen Detection ◽  
State Of The Art ◽  
Supplementary Information ◽  
Learning Approach ◽  
Pathogenic Potential ◽  
Reverse Complement ◽  
Recent Developments

Abstract Motivation We expect novel pathogens to arise due to their fast-paced evolution, and new species to be discovered thanks to advances in DNA sequencing and metagenomics. Moreover, recent developments in synthetic biology raise concerns that some strains of bacteria could be modified for malicious purposes. Traditional approaches to open-view pathogen detection depend on databases of known organisms, which limits their performance on unknown, unrecognized and unmapped sequences. In contrast, machine learning methods can infer pathogenic phenotypes from single NGS reads, even though the biological context is unavailable. Results We present DeePaC, a Deep Learning Approach to Pathogenicity Classification. It includes a flexible framework allowing easy evaluation of neural architectures with reverse-complement parameter sharing. We show that convolutional neural networks and LSTMs outperform the state-of-the-art based on both sequence homology and machine learning. Combining a deep learning approach with integrating the predictions for both mates in a read pair results in cutting the error rate almost in half in comparison to the previous state-of-the-art. Availability and implementation The code and the models are available at: https://gitlab.com/rki_bioinformatics/DeePaC. Supplementary information Supplementary data are available at Bioinformatics online.

Artificial Intelligence and Human Rights: Four Realms of Discussion: Summary of Remarks

2020 ◽  
Vol 114 ◽  
pp. 242-245
Author(s):  
Jootaek Lee
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Decision Making ◽  
Deep Learning ◽  
Language Processing ◽  
Human Reasoning ◽  
The Past ◽  
Making Choices ◽  
Data Capturing ◽  
Intensive Procedures

The term, Artificial Intelligence (AI), has changed since it was first coined by John MacCarthy in 1956. AI, believed to have been created with Kurt Gödel's unprovable computational statements in 1931, is now called deep learning or machine learning. AI is defined as a computer machine with the ability to make predictions about the future and solve complex tasks, using algorithms. The AI algorithms are enhanced and become effective with big data capturing the present and the past while still necessarily reflecting human biases into models and equations. AI is also capable of making choices like humans, mirroring human reasoning. AI can help robots to efficiently repeat the same labor intensive procedures in factories and can analyze historic and present data efficiently through deep learning, natural language processing, and anomaly detection. Thus, AI covers a spectrum of augmented intelligence relating to prediction, autonomous intelligence relating to decision making, automated intelligence for labor robots, and assisted intelligence for data analysis.

scholarly journals A Survey on Bias and Fairness in Machine Learning

2021 ◽  
Vol 54 (6) ◽  
pp. 1-35
Author(s):  
Ninareh Mehrabi ◽  
Fred Morstatter ◽  
Nripsuta Saxena ◽  
Kristina Lerman ◽  
Aram Galstyan
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Deep Learning ◽  
Real World ◽  
State Of The Art ◽  
Future Directions ◽  
Discriminatory Behavior ◽  
Real World Applications ◽  
Near Future ◽  
Different Sources

With the widespread use of artificial intelligence (AI) systems and applications in our everyday lives, accounting for fairness has gained significant importance in designing and engineering of such systems. AI systems can be used in many sensitive environments to make important and life-changing decisions; thus, it is crucial to ensure that these decisions do not reflect discriminatory behavior toward certain groups or populations. More recently some work has been developed in traditional machine learning and deep learning that address such challenges in different subdomains. With the commercialization of these systems, researchers are becoming more aware of the biases that these applications can contain and are attempting to address them. In this survey, we investigated different real-world applications that have shown biases in various ways, and we listed different sources of biases that can affect AI applications. We then created a taxonomy for fairness definitions that machine learning researchers have defined to avoid the existing bias in AI systems. In addition to that, we examined different domains and subdomains in AI showing what researchers have observed with regard to unfair outcomes in the state-of-the-art methods and ways they have tried to address them. There are still many future directions and solutions that can be taken to mitigate the problem of bias in AI systems. We are hoping that this survey will motivate researchers to tackle these issues in the near future by observing existing work in their respective fields.

scholarly journals A Review of Computer-Aided Expert Systems for Breast Cancer Diagnosis

Cancers ◽  
2021 ◽  
Vol 13 (11) ◽  
pp. 2764
Author(s):  
Xin Yu Liew ◽  
Nazia Hameed ◽  
Jeremie Clos
Keyword(s):  
Breast Cancer ◽  
Machine Learning ◽  
Deep Learning ◽  
Main Process ◽  
Learning Approaches ◽  
Learning Methods ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Conventional Methods ◽  
The Impact

A computer-aided diagnosis (CAD) expert system is a powerful tool to efficiently assist a pathologist in achieving an early diagnosis of breast cancer. This process identifies the presence of cancer in breast tissue samples and the distinct type of cancer stages. In a standard CAD system, the main process involves image pre-processing, segmentation, feature extraction, feature selection, classification, and performance evaluation. In this review paper, we reviewed the existing state-of-the-art machine learning approaches applied at each stage involving conventional methods and deep learning methods, the comparisons within methods, and we provide technical details with advantages and disadvantages. The aims are to investigate the impact of CAD systems using histopathology images, investigate deep learning methods that outperform conventional methods, and provide a summary for future researchers to analyse and improve the existing techniques used. Lastly, we will discuss the research gaps of existing machine learning approaches for implementation and propose future direction guidelines for upcoming researchers.

scholarly journals Reviewing the relationship between machines and radiology: the application of artificial intelligence

2021 ◽  
Vol 10 (2) ◽  
pp. 205846012199029
Author(s):  
Rani Ahmad
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Deep Learning ◽  
Health Care Professionals ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Health Science ◽  
Computer Algorithms ◽  
Learning Models ◽  
Specificity And Sensitivity

Background The scope and productivity of artificial intelligence applications in health science and medicine, particularly in medical imaging, are rapidly progressing, with relatively recent developments in big data and deep learning and increasingly powerful computer algorithms. Accordingly, there are a number of opportunities and challenges for the radiological community. Purpose To provide review on the challenges and barriers experienced in diagnostic radiology on the basis of the key clinical applications of machine learning techniques. Material and Methods Studies published in 2010–2019 were selected that report on the efficacy of machine learning models. A single contingency table was selected for each study to report the highest accuracy of radiology professionals and machine learning algorithms, and a meta-analysis of studies was conducted based on contingency tables. Results The specificity for all the deep learning models ranged from 39% to 100%, whereas sensitivity ranged from 85% to 100%. The pooled sensitivity and specificity were 89% and 85% for the deep learning algorithms for detecting abnormalities compared to 75% and 91% for radiology experts, respectively. The pooled specificity and sensitivity for comparison between radiology professionals and deep learning algorithms were 91% and 81% for deep learning models and 85% and 73% for radiology professionals (p < 0.000), respectively. The pooled sensitivity detection was 82% for health-care professionals and 83% for deep learning algorithms (p < 0.005). Conclusion Radiomic information extracted through machine learning programs form images that may not be discernible through visual examination, thus may improve the prognostic and diagnostic value of data sets.

scholarly journals The Role and Impact of Deep Learning Methods in Computer-Aided Diagnosis Using Gastrointestinal Endoscopy

Diagnostics ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 694
Author(s):  
Xuejiao Pang ◽  
Zijian Zhao ◽  
Ying Weng
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Clinical Practice ◽  
Gastrointestinal Endoscopy ◽  
Computer Aided Diagnosis ◽  
Learning Methods ◽  
Learning Abilities ◽  
Cad System ◽  
Computer Aided ◽  
Aided Diagnosis

At present, the application of artificial intelligence (AI) based on deep learning in the medical field has become more extensive and suitable for clinical practice compared with traditional machine learning. The application of traditional machine learning approaches to clinical practice is very challenging because medical data are usually uncharacteristic. However, deep learning methods with self-learning abilities can effectively make use of excellent computing abilities to learn intricate and abstract features. Thus, they are promising for the classification and detection of lesions through gastrointestinal endoscopy using a computer-aided diagnosis (CAD) system based on deep learning. This study aimed to address the research development of a CAD system based on deep learning in order to assist doctors in classifying and detecting lesions in the stomach, intestines, and esophagus. It also summarized the limitations of the current methods and finally presented a prospect for future research.

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