scholarly journals Virtual Screening of DPP-4 Inhibitors Using QSAR-Based Artificial Intelligence and Molecular Docking of Hit Compounds to DPP-8 and DPP-9 Enzymes

2020 ◽  
Author(s):  
Oky Hermansyah ◽  
Alhadi Bustamam ◽  
Arry Yanuar
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Molecular Docking ◽  
Side Effects ◽  
Virtual Screening ◽  
Learning Algorithms ◽  
Qsar Model ◽  
Machine Learning Algorithms ◽  
Support Vector ◽  
Screening Methods

Abstract Background: Dipeptidyl Peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the treatment of type 2 diabetes mellitus, but some classes of these drugs have side effects such as joint pain that can become severe to pancreatitis. It is thought that these side effects appear related to their inhibition against enzymes DPP-8 and DPP-9. Objective: This study aims to find DPP-4 inhibitor hit compounds that are selective against the DPP-8 and DPP-9 enzymes. By building a virtual screening workflow using the Quantitative Structure-Activity Relationship (QSAR) method based on artificial intelligence (AI), millions of molecules from the database can be screened for the DPP-4 enzyme target with a faster time compared to other screening methods. Result: Five regression machine learning algorithms and four classification machine learning algorithms were used to build virtual screening workflows. The algorithm that qualifies for the regression QSAR model was Support Vector regression with R 2 pred 0.78, while the classification QSAR model was Random Forest with 92.21% accuracy. The virtual screening results of more than 10 million molecules from the database, obtained 2,716 hit compounds with pIC50 above 7.5. Molecular docking results of several potential hit compounds to the DPP-4, DPP-8 and DPP-9 enzymes, obtained CH0002 hit compound that has a high inhibitory potential against the DPP-4 enzyme and low inhibition of the DPP-8 and DPP-9 enzymes. Conclusion: This research was able to produce DPP-4 inhibitor hit compounds that are potential to DPP-4 and selective to DPP-8 and DPP-9 enzymes so that they can be further developed in the DPP-4 inhibitors discovery. The resulting virtual screening workflow can be applied to the discovery of hit compounds on other targets. Keywords: Artificial Intelligence; DPP-4; KNIME; Machine Learning; QSAR; Virtual Screening

scholarly journals Virtual Screening of DPP-4 Inhibitors Using QSAR-Based Artificial Intelligence and Molecular Docking of Hit Compounds to DPP-8 and DPP-9 Enzymes

2020 ◽  
Author(s):  
Oky Hermansyah ◽  
Alhadi Bustamam ◽  
Arry Yanuar
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Molecular Docking ◽  
Side Effects ◽  
Virtual Screening ◽  
Learning Algorithms ◽  
Qsar Model ◽  
Machine Learning Algorithms ◽  
Support Vector ◽  
Screening Methods

Abstract Background: Dipeptidyl Peptidase-4 (DPP-4) inhibitors are becoming an essential drug in the treatment of type 2 diabetes mellitus, but some classes of these drugs have side effects such as joint pain that can become severe to pancreatitis. It is thought that these side effects appear related to their inhibition against enzymes DPP-8 and DPP-9. Objective: This study aims to find DPP-4 inhibitor hit compounds that are selective against the DPP-8 and DPP-9 enzymes. By building a virtual screening workflow using the Quantitative Structure-Activity Relationship (QSAR) method based on artificial intelligence (AI), millions of molecules from the database can be screened for the DPP-4 enzyme target with a faster time compared to other screening methods. Result: Five regression machine learning algorithms and four classification machine learning algorithms were used to build virtual screening workflows. The algorithm that qualifies for the regression QSAR model was Support Vector regression with R 2 pred 0.78, while the classification QSAR model was Random Forest with 92.21% accuracy. The virtual screening results of more than 10 million molecules from the database, obtained 2,716 hit compounds with pIC50 above 7.5. Molecular docking results of several potential hit compounds to the DPP-4, DPP-8 and DPP-9 enzymes, obtained CH0002 hit compound that has a high inhibitory potential against the DPP-4 enzyme and low inhibition of the DPP-8 and DPP-9 enzymes. Conclusion: This research was able to produce DPP-4 inhibitor hit compounds that are potential to DPP-4 and selective to DPP-8 and DPP-9 enzymes so that they can be further developed in the DPP-4 inhibitors discovery. The resulting virtual screening workflow can be applied to the discovery of hit compounds on other targets.

scholarly journals Artificial Intelligence Algorithms for Discovering New Active Compounds Targeting TRPA1 Pain Receptors

AI ◽  
2020 ◽  
Vol 1 (2) ◽  
pp. 276-285
Author(s):  
Dragos Paul Mihai ◽  
Cosmin Trif ◽  
Gheorghe Stancov ◽  
Denise Radulescu ◽  
George Mihai Nitulescu
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Drug Discovery ◽  
Random Forests ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Support Vector ◽  
Oxidized Lipids ◽  
Active Compounds ◽  
Machine Learning Classification

Transient receptor potential ankyrin 1 (TRPA1) is a ligand-gated calcium channel activated by cold temperatures and by a plethora of electrophilic environmental irritants (allicin, acrolein, mustard-oil) and endogenously oxidized lipids (15-deoxy-∆12, 14-prostaglandin J2 and 5, 6-eposyeicosatrienoic acid). These oxidized lipids work as agonists, making TRPA1 a key player in inflammatory and neuropathic pain. TRPA1 antagonists acting as non-central pain blockers are a promising choice for future treatment of pain-related conditions having advantages over current therapeutic choices A large variety of in silico methods have been used in drug design to speed up the development of new active compounds such as molecular docking, quantitative structure-activity relationship models (QSAR), and machine learning classification algorithms. Artificial intelligence methods can significantly improve the drug discovery process and it is an attractive field that can bring together computer scientists and experts in drug development. In our paper, we aimed to develop three machine learning algorithms frequently used in drug discovery research: feedforward neural networks (FFNN), random forests (RF), and support vector machines (SVM), for discovering novel TRPA1 antagonists. All three machine learning methods used the same class of independent variables (multilevel neighborhoods of atoms descriptors) as prediction of activity spectra for substances (PASS) software. The model with the highest accuracy and most optimal performance metrics was the random forest algorithm, showing 99% accuracy and 0.9936 ROC AUC. Thus, our study emphasized that simpler and robust machine learning algorithms such as random forests perform better in correctly classifying TRPA1 antagonists since the dimension of the dependent variables dataset is relatively modest.

scholarly journals Predicting Mortality Risk in Patients with COVID-19 Using Artificial Intelligence to Help Medical Decision-Making

2020 ◽  
Author(s):  
Mohammad Pourhomayoun ◽  
Mahdi Shakibi
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Mortality Rate ◽  
Mortality Risk ◽  
Confusion Matrix ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Medical Decision ◽  
Support Vector ◽  
Depth Analysis

AbstractIn the wake of COVID-19 disease, caused by the SARS-CoV-2 virus, we designed and developed a predictive model based on Artificial Intelligence (AI) and Machine Learning algorithms to determine the health risk and predict the mortality risk of patients with COVID-19. In this study, we used documented data of 117,000 patients world-wide with laboratory-confirmed COVID-19. This study proposes an AI model to help hospitals and medical facilities decide who needs to get attention first, who has higher priority to be hospitalized, triage patients when the system is overwhelmed by overcrowding, and eliminate delays in providing the necessary care. The results demonstrate 93% overall accuracy in predicting the mortality rate. We used several machine learning algorithms including Support Vector Machine (SVM), Artificial Neural Networks, Random Forest, Decision Tree, Logistic Regression, and K-Nearest Neighbor (KNN) to predict the mortality rate in patients with COVID-19. In this study, the most alarming symptoms and features were also identified. Finally, we used a separate dataset of COVID-19 patients to evaluate our developed model accuracy, and used confusion matrix to make an in-depth analysis of our classifiers and calculate the sensitivity and specificity of our model.

Development of innovative hygienic technologies for preservation of the workers’ reproductive health

2020 ◽  
pp. 792-792
Author(s):  
M. A. Fesenko ◽  
G. V. Golovaneva ◽  
A. V. Miskevich
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Reproductive Health ◽  
Reproductive System ◽  
Preventive Measures ◽  
Learning Algorithms ◽  
Reproductive Function ◽  
Machine Learning Algorithms ◽  
New Model

The new model «Prognosis of men’ reproductive function disorders» was developed. The machine learning algorithms (artificial intelligence) was used for this purpose, the model has high prognosis accuracy. The aim of the model applying is prioritize diagnostic and preventive measures to minimize reproductive system diseases complications and preserve workers’ health and efficiency.

Artificial Intelligence, Machine Learning and Calculation of Intraocular Lens Power

2020 ◽  
Vol 237 (12) ◽  
pp. 1430-1437
Author(s):  
Achim Langenbucher ◽  
Nóra Szentmáry ◽  
Jascha Wendelstein ◽  
Peter Hoffmann
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Regression Model ◽  
Prediction Error ◽  
Learning Algorithms ◽  
Anterior Chamber Depth ◽  
Gaussian Process Regression ◽  
Machine Learning Algorithms ◽  
Effect Sizes ◽  
Axial Position

Abstract Background and Purpose In the last decade, artificial intelligence and machine learning algorithms have been more and more established for the screening and detection of diseases and pathologies, as well as for describing interactions between measures where classical methods are too complex or fail. The purpose of this paper is to model the measured postoperative position of an intraocular lens implant after cataract surgery, based on preoperatively assessed biometric effect sizes using techniques of machine learning. Patients and Methods In this study, we enrolled 249 eyes of patients who underwent elective cataract surgery at Augenklinik Castrop-Rauxel. Eyes were measured preoperatively with the IOLMaster 700 (Carl Zeiss Meditec), as well as preoperatively and postoperatively with the Casia 2 OCT (Tomey). Based on preoperative effect sizes axial length, corneal thickness, internal anterior chamber depth, thickness of the crystalline lens, mean corneal radius and corneal diameter a selection of 17 machine learning algorithms were tested for prediction performance for calculation of internal anterior chamber depth (AQD_post) and axial position of equatorial plane of the lens in the pseudophakic eye (LEQ_post). Results The 17 machine learning algorithms (out of 4 families) varied in root mean squared/mean absolute prediction error between 0.187/0.139 mm and 0.255/0.204 mm (AQD_post) and 0.183/0.135 mm and 0.253/0.206 mm (LEQ_post), using 5-fold cross validation techniques. The Gaussian Process Regression Model using an exponential kernel showed the best performance in terms of root mean squared error for prediction of AQDpost and LEQpost. If the entire dataset is used (without splitting for training and validation data), comparison of a simple multivariate linear regression model vs. the algorithm with the best performance showed a root mean squared prediction error for AQD_post/LEQ_post with 0.188/0.187 mm vs. the best performance Gaussian Process Regression Model with 0.166/0.159 mm. Conclusion In this paper we wanted to show the principles of supervised machine learning applied to prediction of the measured physical postoperative axial position of the intraocular lenses. Based on our limited data pool and the algorithms used in our setting, the benefit of machine learning algorithms seems to be limited compared to a standard multivariate regression model.

scholarly journals Hierarchical Tactile Sensation Integration from Prosthetic Fingertips Enables Multi-Texture Surface Recognition

Sensors ◽  
2021 ◽  
Vol 21 (13) ◽  
pp. 4324
Author(s):  
Moaed A. Abd ◽  
Rudy Paul ◽  
Aparna Aravelli ◽  
Ou Bai ◽  
Leonel Lagos ◽  
...  
Keyword(s):  
Machine Learning ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Sliding Contact ◽  
Tactile Sensation ◽  
Support Vector ◽  
Textured Surfaces ◽  
K Nearest Neighbor ◽  
Tactile Sensors ◽  
Time Frequency

Multifunctional flexible tactile sensors could be useful to improve the control of prosthetic hands. To that end, highly stretchable liquid metal tactile sensors (LMS) were designed, manufactured via photolithography, and incorporated into the fingertips of a prosthetic hand. Three novel contributions were made with the LMS. First, individual fingertips were used to distinguish between different speeds of sliding contact with different surfaces. Second, differences in surface textures were reliably detected during sliding contact. Third, the capacity for hierarchical tactile sensor integration was demonstrated by using four LMS signals simultaneously to distinguish between ten complex multi-textured surfaces. Four different machine learning algorithms were compared for their successful classification capabilities: K-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), and neural network (NN). The time-frequency features of the LMSs were extracted to train and test the machine learning algorithms. The NN generally performed the best at the speed and texture detection with a single finger and had a 99.2 ± 0.8% accuracy to distinguish between ten different multi-textured surfaces using four LMSs from four fingers simultaneously. The capability for hierarchical multi-finger tactile sensation integration could be useful to provide a higher level of intelligence for artificial hands.

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 Schizophrenia: A Survey of Artificial Intelligence Techniques Applied to Detection and Classification

2021 ◽  
Vol 18 (11) ◽  
pp. 6099
Author(s):  
Joel Weijia Lai ◽  
Candice Ke En Ang ◽  
U. Rajendra Acharya ◽  
Kang Hao Cheong
Keyword(s):  
Artificial Intelligence ◽  
Machine Learning ◽  
Daily Living ◽  
Learning Algorithms ◽  
Health Condition ◽  
Machine Learning Algorithms ◽  
Human Cognition ◽  
Computer Algorithms ◽  
Large Sets ◽  
Prevention Methods

Artificial Intelligence in healthcare employs machine learning algorithms to emulate human cognition in the analysis of complicated or large sets of data. Specifically, artificial intelligence taps on the ability of computer algorithms and software with allowable thresholds to make deterministic approximate conclusions. In comparison to traditional technologies in healthcare, artificial intelligence enhances the process of data analysis without the need for human input, producing nearly equally reliable, well defined output. Schizophrenia is a chronic mental health condition that affects millions worldwide, with impairment in thinking and behaviour that may be significantly disabling to daily living. Multiple artificial intelligence and machine learning algorithms have been utilized to analyze the different components of schizophrenia, such as in prediction of disease, and assessment of current prevention methods. These are carried out in hope of assisting with diagnosis and provision of viable options for individuals affected. In this paper, we review the progress of the use of artificial intelligence in schizophrenia.

Machine Learning Models for Finger Bend Evaluation using Implemented Low cost Flex Sensor

2021 ◽  
Vol 9 (VI) ◽  
pp. 3605-3611
Author(s):  
Pratyush Kaware
Keyword(s):  
Machine Learning ◽  
Support Vector Machine ◽  
Low Cost ◽  
Learning Algorithms ◽  
Cost Effective ◽  
Machine Learning Algorithms ◽  
Support Vector ◽  
Learning Models ◽  
Machine Learning Models

In this paper a cost-effective sensor has been implemented to read finger bend signals, by attaching the sensor to a finger, so as to classify them based on the degree of bent as well as the joint about which the finger was being bent. This was done by testing with various machine learning algorithms to get the most accurate and consistent classifier. Finally, we found that Support Vector Machine was the best algorithm suited to classify our data, using we were able predict live state of a finger, i.e., the degree of bent and the joints involved. The live voltage values from the sensor were transmitted using a NodeMCU micro-controller which were converted to digital and uploaded on a database for analysis.

scholarly journals Heart disease prediction using machine learning techniques : a survey

2018 ◽  
Vol 7 (2.8) ◽  
pp. 684 ◽  
Author(s):  
V V. Ramalingam ◽  
Ayantan Dandapath ◽  
M Karthik Raja
Keyword(s):  
Machine Learning ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Complex Data ◽  
Learning Techniques ◽  
Vector Machines ◽  
Supervised Learning Algorithms ◽  
Life Threatening

Heart related diseases or Cardiovascular Diseases (CVDs) are the main reason for a huge number of death in the world over the last few decades and has emerged as the most life-threatening disease, not only in India but in the whole world. So, there is a need of reliable, accurate and feasible system to diagnose such diseases in time for proper treatment. Machine Learning algorithms and techniques have been applied to various medical datasets to automate the analysis of large and complex data. Many researchers, in recent times, have been using several machine learning techniques to help the health care industry and the professionals in the diagnosis of heart related diseases. This paper presents a survey of various models based on such algorithms and techniques andanalyze their performance. Models based on supervised learning algorithms such as Support Vector Machines (SVM), K-Nearest Neighbour (KNN), NaïveBayes, Decision Trees (DT), Random Forest (RF) and ensemble models are found very popular among the researchers.

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