Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches

2012 ◽  
Vol 9 (10) ◽  
pp. 2875-2886 ◽  
Author(s):  
Sheng Tian ◽  
Junmei Wang ◽  
Youyong Li ◽  
Xiaojie Xu ◽  
Tingjun Hou
Keyword(s):  
Machine Learning ◽  
Traditional Chinese Medicines ◽  
Learning Approaches ◽  
Chinese Medicines

scholarly journals A Computational Toxicology Approach to Screen the Hepatotoxic Ingredients in Traditional Chinese Medicines: Polygonum multiflorum Thunb as a Case Study

Biomolecules ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 577 ◽  
Author(s):  
Shuaibing He ◽  
Xuelian Zhang ◽  
Shan Lu ◽  
Ting Zhu ◽  
Guibo Sun ◽  
...  
Keyword(s):  
Machine Learning ◽  
Liver Injury ◽  
External Validation ◽  
Machine Learning Algorithms ◽  
Traditional Chinese Medicines ◽  
Polygonum Multiflorum ◽  
Chinese Medicines ◽  
Computational Toxicology ◽  
Synthetic Drugs ◽  
Combined Classifier

In recent years, liver injury induced by Traditional Chinese Medicines (TCMs) has gained increasing attention worldwide. Assessing the hepatotoxicity of compounds in TCMs is essential and inevitable for both doctors and regulatory agencies. However, there has been no effective method to screen the hepatotoxic ingredients in TCMs available until now. In the present study, we initially built a large scale dataset of drug-induced liver injuries (DILIs). Then, 13 types of molecular fingerprints/descriptors and eight machine learning algorithms were utilized to develop single classifiers for DILI, which resulted in 5416 single classifiers. Next, the NaiveBayes algorithm was adopted to integrate the best single classifier of each machine learning algorithm, by which we attempted to build a combined classifier. The accuracy, sensitivity, specificity, and area under the curve of the combined classifier were 72.798, 0.732, 0.724, and 0.793, respectively. Compared to several prior studies, the combined classifier provided better performance both in cross validation and external validation. In our prior study, we developed a herb-hepatotoxic ingredient network and a herb-induced liver injury (HILI) dataset based on pre-clinical evidence published in the scientific literature. Herein, by combining that and the combined classifier developed in this work, we proposed the first instance of a computational toxicology to screen the hepatotoxic ingredients in TCMs. Then Polygonum multiflorum Thunb (PmT) was used as a case to investigate the reliability of the approach proposed. Consequently, a total of 25 ingredients in PmT were identified as hepatotoxicants. The results were highly consistent with records in the literature, indicating that our computational toxicology approach is reliable and effective for the screening of hepatotoxic ingredients in Pmt. The combined classifier developed in this work can be used to assess the hepatotoxic risk of both natural compounds and synthetic drugs. The computational toxicology approach presented in this work will assist with screening the hepatotoxic ingredients in TCMs, which will further lay the foundation for exploring the hepatotoxic mechanisms of TCMs. In addition, the method proposed in this work can be applied to research focused on other adverse effects of TCMs/synthetic drugs.

Multiple vehicles detection and tracking for intelligent transport systems using machine learning approaches

2019 ◽  
Vol 70 (3) ◽  
pp. 214-224
Author(s):  
Bui Ngoc Dung ◽  
Manh Dzung Lai ◽  
Tran Vu Hieu ◽  
Nguyen Binh T. H.
Keyword(s):  
Machine Learning ◽  
Gaussian Mixture ◽  
Research Field ◽  
Transport Systems ◽  
Learning Approaches ◽  
Subtraction Method ◽  
Intelligent Transport Systems ◽  
Intelligent Transport ◽  
Detection And Tracking ◽  
Multiple Vehicles

Video surveillance is emerging research field of intelligent transport systems. This paper presents some techniques which use machine learning and computer vision in vehicles detection and tracking. Firstly the machine learning approaches using Haar-like features and Ada-Boost algorithm for vehicle detection are presented. Secondly approaches to detect vehicles using the background subtraction method based on Gaussian Mixture Model and to track vehicles using optical flow and multiple Kalman filters were given. The method takes advantages of distinguish and tracking multiple vehicles individually. The experimental results demonstrate high accurately of the method.

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

2017 ◽  
Author(s):  
Sabrina Jaeger ◽  
Simone Fulle ◽  
Samo Turk
Keyword(s):  
Machine Learning ◽  
Language Processing ◽  
Supervised Machine Learning ◽  
Learning Approach ◽  
Learning Approaches ◽  
Unsupervised Machine Learning ◽  
Feature Representations ◽  
Machine Learning Approach ◽  
The Individual ◽  
Vector Representations

Inspired by natural language processing techniques we here introduce Mol2vec which is an unsupervised machine learning approach to learn vector representations of molecular substructures. Similarly, to the Word2vec models where vectors of closely related words are in close proximity in the vector space, Mol2vec learns vector representations of molecular substructures that are pointing in similar directions for chemically related substructures. Compounds can finally be encoded as vectors by summing up vectors of the individual substructures and, for instance, feed into supervised machine learning approaches to predict compound properties. The underlying substructure vector embeddings are obtained by training an unsupervised machine learning approach on a so-called corpus of compounds that consists of all available chemical matter. The resulting Mol2vec model is pre-trained once, yields dense vector representations and overcomes drawbacks of common compound feature representations such as sparseness and bit collisions. The prediction capabilities are demonstrated on several compound property and bioactivity data sets and compared with results obtained for Morgan fingerprints as reference compound representation. Mol2vec can be easily combined with ProtVec, which employs the same Word2vec concept on protein sequences, resulting in a proteochemometric approach that is alignment independent and can be thus also easily used for proteins with low sequence similarities.

Predictors of remission from body dysmorphic disorder after internet-delivered cognitive behavior therapy: a machine learning approach

2019 ◽  
Author(s):  
Oskar Flygare ◽  
Jesper Enander ◽  
Erik Andersson ◽  
Brjánn Ljótsson ◽  
Volen Z Ivanov ◽  
...  
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Random Forests ◽  
Clinical Utility ◽  
Body Dysmorphic Disorder ◽  
Prediction Models ◽  
Behavioral Therapy ◽  
Learning Approach ◽  
Learning Approaches ◽  
Machine Learning Approach

**Background:** Previous attempts to identify predictors of treatment outcomes in body dysmorphic disorder (BDD) have yielded inconsistent findings. One way to increase precision and clinical utility could be to use machine learning methods, which can incorporate multiple non-linear associations in prediction models. **Methods:** This study used a random forests machine learning approach to test if it is possible to reliably predict remission from BDD in a sample of 88 individuals that had received internet-delivered cognitive behavioral therapy for BDD. The random forest models were compared to traditional logistic regression analyses. **Results:** Random forests correctly identified 78% of participants as remitters or non-remitters at post-treatment. The accuracy of prediction was lower in subsequent follow-ups (68%, 66% and 61% correctly classified at 3-, 12- and 24-month follow-ups, respectively). Depressive symptoms, treatment credibility, working alliance, and initial severity of BDD were among the most important predictors at the beginning of treatment. By contrast, the logistic regression models did not identify consistent and strong predictors of remission from BDD. **Conclusions:** The results provide initial support for the clinical utility of machine learning approaches in the prediction of outcomes of patients with BDD. **Trial registration:** ClinicalTrials.gov ID: NCT02010619.

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