Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms.
Ontology highlight
ABSTRACT:
SUBMITTER: Seo S
PROVIDER: S-EPMC5831789 | biostudies-literature | 2018
REPOSITORIES: biostudies-literature
Publications
Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms.
Seo Sangmin S Choi Jonghwan J Ahn Soon Kil SK Kim Kil Won KW Kim Jaekwang J Choi Jaehyuck J Kim Jinho J Ahn Jaegyoon J
Computational and mathematical methods in medicine 20180130
We propose a novel method that predicts binding of G-protein coupled receptors (GPCRs) and ligands. The proposed method uses hub and cycle structures of ligands and amino acid motif sequences of GPCRs, rather than the 3D structure of a receptor or similarity of receptors or ligands. The experimental results show that these new features can be effective in predicting GPCR-ligand binding (average area under the curve [AUC] of 0.944), because they are thought to include hidden properties of good li ...[more]
Similar Datasets
Project description:Gene expression profiles were generated from 199 primary breast cancer patients. Samples 1-176 were used in another study, GEO Series GSE22820, and form the training data set in this study. Sample numbers 200-222 form a validation set. This data is used to model a machine learning classifier for Estrogen Receptor Status. RNA was isolated from 199 primary breast cancer patients. A machine learning classifier was built to predict ER status using only three gene features.
2013-01-01 | E-GEOD-29210 | biostudies-arrayexpress
Project description:Recent resting-state functional MRI investigations have demonstrated that much of the large-scale functional network architecture supporting motor, sensory and cognitive functions in older pediatric and adult populations is present in term- and prematurely-born infants. Application of new analytical approaches can help translate the improved understanding of early functional connectivity provided through these studies into predictive models of neurodevelopmental outcome. One approach to achieving this goal is multivariate pattern analysis, a machine-learning, pattern classification approach well-suited for high-dimensional neuroimaging data. It has previously been adapted to predict brain maturity in children and adolescents using structural and resting state-functional MRI data. In this study, we evaluated resting state-functional MRI data from 50 preterm-born infants (born at 23-29weeks of gestation and without moderate-severe brain injury) scanned at term equivalent postmenstrual age compared with data from 50 term-born control infants studied within the first week of life. Using 214 regions of interest, binary support vector machines distinguished term from preterm infants with 84% accuracy (p<0.0001). Inter- and intra-hemispheric connections throughout the brain were important for group categorization, indicating that widespread changes in the brain's functional network architecture associated with preterm birth are detectable by term equivalent age. Support vector regression enabled quantitative estimation of birth gestational age in single subjects using only term equivalent resting state-functional MRI data, indicating that the present approach is sensitive to the degree of disruption of brain development associated with preterm birth (using gestational age as a surrogate for the extent of disruption). This suggests that support vector regression may provide a means for predicting neurodevelopmental outcome in individual infants.
| S-EPMC4914443 | biostudies-literature
Project description:Cyber-attacks have become one of the biggest problems of the world. They cause serious financial damages to countries and people every day. The increase in cyber-attacks also brings along cyber-crime. The key factors in the fight against crime and criminals are identifying the perpetrators of cyber-crime and understanding the methods of attack. Detecting and avoiding cyber-attacks are difficult tasks. However, researchers have recently been solving these problems by developing security models and making predictions through artificial intelligence methods. A high number of methods of crime prediction are available in the literature. On the other hand, they suffer from a deficiency in predicting cyber-crime and cyber-attack methods. This problem can be tackled by identifying an attack and the perpetrator of such attack, using actual data. The data include the type of crime, gender of perpetrator, damage and methods of attack. The data can be acquired from the applications of the persons who were exposed to cyber-attacks to the forensic units. In this paper, we analyze cyber-crimes in two different models with machine-learning methods and predict the effect of the defined features on the detection of the cyber-attack method and the perpetrator. We used eight machine-learning methods in our approach and concluded that their accuracy ratios were close. The Support Vector Machine Linear was found out to be the most successful in the cyber-attack method, with an accuracy rate of 95.02%. In the first model, we could predict the types of attacks that the victims were likely to be exposed to with a high accuracy. The Logistic Regression was the leading method in detecting attackers with an accuracy rate of 65.42%. In the second model, we predicted whether the perpetrators could be identified by comparing their characteristics. Our results have revealed that the probability of cyber-attack decreases as the education and income level of victim increases. We believe that cyber-crime units will use the proposed model. It will also facilitate the detection of cyber-attacks and make the fight against these attacks easier and more effective.
| S-EPMC8049120 | biostudies-literature
Project description:Many chemicals that disrupt endocrine function have been linked to a variety of adverse biological outcomes. However, screening for endocrine disruption using in vitro or in vivo approaches is costly and time-consuming. Computational methods, e.g., quantitative structure-activity relationship models, have become more reliable due to bigger training sets, increased computing power, and advanced machine learning algorithms, such as multilayered artificial neural networks. Machine learning models can be used to predict compounds for endocrine disrupting capabilities, such as binding to the estrogen receptor (ER), and allow for prioritization and further testing. In this work, an exhaustive comparison of multiple machine learning algorithms, chemical spaces, and evaluation metrics for ER binding was performed on public data sets curated using in-house cheminformatics software (Assay Central). Chemical features utilized in modeling consisted of binary fingerprints (ECFP6, FCFP6, ToxPrint, or MACCS keys) and continuous molecular descriptors from RDKit. Each feature set was subjected to classic machine learning algorithms (Bernoulli Naive Bayes, AdaBoost Decision Tree, Random Forest, Support Vector Machine) and Deep Neural Networks (DNN). Models were evaluated using a variety of metrics: recall, precision, F1-score, accuracy, area under the receiver operating characteristic curve, Cohen's Kappa, and Matthews correlation coefficient. For predicting compounds within the training set, DNN has an accuracy higher than that of other methods; however, in 5-fold cross validation and external test set predictions, DNN and most classic machine learning models perform similarly regardless of the data set or molecular descriptors used. We have also used the rank normalized scores as a performance-criteria for each machine learning method, and Random Forest performed best on the validation set when ranked by metric or by data sets. These results suggest classic machine learning algorithms may be sufficient to develop high quality predictive models of ER activity.
| S-EPMC6181119 | biostudies-literature
Project description:The focus of this study is to evaluate the efficacy of Machine Learning (ML) algorithms in the long-lead prediction of El Niño (La Niña) Modoki (ENSO Modoki) index (EMI). We evaluated two widely used non-linear ML algorithms namely Support Vector Regression (SVR) and Random Forest (RF) to forecast the EMI at various lead times, viz. 6, 12, 18 and 24 months. The predictors for the EMI are identified using Kendall's tau correlation coefficient between the monthly EMI index and the monthly anomalies of the slowly varying climate variables such as sea surface temperature (SST), sea surface height (SSH) and soil moisture content (SMC). The importance of each of the predictors is evaluated using the Supervised Principal Component Analysis (SPCA). The results indicate both SVR and RF to be capable of forecasting the phase of the EMI realistically at both 6-months and 12-months lead times though the amplitude of the EMI is underestimated for the strong events. The analysis also indicates the SVR to perform better than the RF method in forecasting the EMI.
| S-EPMC6962158 | biostudies-literature
Project description:Objective: Predicting prognosis of in-hospital patients is critical. However, it is challenging to accurately predict the life and death of certain patients at certain period. To determine whether machine learning algorithms could predict in-hospital death of critically ill patients with considerable accuracy and identify factors contributing to the prediction power. Materials and Methods: Using medical data of 1,384 patients admitted to the Surgical Intensive Care Unit (SICU) of our institution, we investigated whether machine learning algorithms could predict in-hospital death using demographic, laboratory, and other disease-related variables, and compared predictions using three different algorithmic methods. The outcome measurement was the incidence of unexpected postoperative mortality which was defined as mortality without pre-existing not-for-resuscitation order that occurred within 30 days of the surgery or within the same hospital stay as the surgery. Results: Machine learning algorithms trained with 43 variables successfully classified dead and live patients with very high accuracy. Most notably, the decision tree showed the higher classification results (Area Under the Receiver Operating Curve, AUC = 0.96) than the neural network classifier (AUC = 0.80). Further analysis provided the insight that serum albumin concentration, total prenatal nutritional intake, and peak dose of dopamine drug played an important role in predicting the mortality of SICU patients. Conclusion: Our results suggest that machine learning algorithms, especially the decision tree method, can provide information on structured and explainable decision flow and accurately predict hospital mortality in SICU hospitalized patients.
| S-EPMC8044535 | biostudies-literature
Project description:Gene expression profiles were generated from 199 primary breast cancer patients. Samples 1-176 were used in another study, GEO Series GSE22820, and form the training data set in this study. Sample numbers 200-222 form a validation set. This data is used to model a machine learning classifier for Estrogen Receptor Status.
2013-01-01 | GSE29210 | GEO
Project description:In the last decade, machine learning and artificial intelligence applications have received a significant boost in performance and attention in both academic research and industry. The success behind most of the recent state-of-the-art methods can be attributed to the latest developments in deep learning. When applied to various scientific domains that are concerned with the processing of non-tabular data, for example, image or text, deep learning has been shown to outperform not only conventional machine learning but also highly specialized tools developed by domain experts. This review aims to summarize AI-based research for GPCR bioactive ligand discovery with a particular focus on the most recent achievements and research trends. To make this article accessible to a broad audience of computational scientists, we provide instructive explanations of the underlying methodology, including overviews of the most commonly used deep learning architectures and feature representations of molecular data. We highlight the latest AI-based research that has led to the successful discovery of GPCR bioactive ligands. However, an equal focus of this review is on the discussion of machine learning-based technology that has been applied to ligand discovery in general and has the potential to pave the way for successful GPCR bioactive ligand discovery in the future. This review concludes with a brief outlook highlighting the recent research trends in deep learning, such as active learning and semi-supervised learning, which have great potential for advancing bioactive ligand discovery.
| S-EPMC8457393 | biostudies-literature
Project description:Rising global population and climate change realities dictate that agricultural productivity must be accelerated. Results from current traditional research approaches are difficult to extrapolate to all possible fields because they are dependent on specific soil types, weather conditions, and background management combinations that are not applicable nor translatable to all farms. A method that accurately evaluates the effectiveness of infinite cropping system interactions (involving multiple management practices) to increase maize and soybean yield across the US does not exist. Here, we utilize extensive databases and artificial intelligence algorithms and show that complex interactions, which cannot be evaluated in replicated trials, are associated with large crop yield variability and thus, potential for substantial yield increases. Our approach can accelerate agricultural research, identify sustainable practices, and help overcome future food demands.
| S-EPMC8429560 | biostudies-literature
Project description:Objectives: This study aims to investigate whether the machine learning algorithms could provide an optimal early mortality prediction method compared with other scoring systems for patients with cerebral hemorrhage in intensive care units in clinical practice. Methods: Between 2008 and 2012, from Intensive Care III (MIMIC-III) database, all cerebral hemorrhage patients monitored with the MetaVision system and admitted to intensive care units were enrolled in this study. The calibration, discrimination, and risk classification of predicted hospital mortality based on machine learning algorithms were assessed. The primary outcome was hospital mortality. Model performance was assessed with accuracy and receiver operating characteristic curve analysis. Results: Of 760 cerebral hemorrhage patients enrolled from MIMIC database [mean age, 68.2 years (SD, ±15.5)], 383 (50.4%) patients died in hospital, and 377 (49.6%) patients survived. The area under the receiver operating characteristic curve (AUC) of six machine learning algorithms was 0.600 (nearest neighbors), 0.617 (decision tree), 0.655 (neural net), 0.671(AdaBoost), 0.819 (random forest), and 0.725 (gcForest). The AUC was 0.423 for Acute Physiology and Chronic Health Evaluation II score. The random forest had the highest specificity and accuracy, as well as the greatest AUC, showing the best ability to predict in-hospital mortality. Conclusions: Compared with conventional scoring system and the other five machine learning algorithms in this study, random forest algorithm had better performance in predicting in-hospital mortality for cerebral hemorrhage patients in intensive care units, and thus further research should be conducted on random forest algorithm.
| S-EPMC7855582 | biostudies-literature