scholarly journals Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

2021 ◽  
Vol 22 (1) ◽  
Author(s):  
Xian-rui Wang ◽  
Ting-ting Cao ◽  
Cong Min Jia ◽  
Xue-mei Tian ◽  
Yun Wang
Keyword(s):  
Drug Target ◽  
Prediction Models ◽  
Molecular Descriptors ◽  
Quantitative Structure Activity Relationship ◽  
High Accuracy ◽  
Quantitative Prediction ◽  
Maximal Effect ◽  
Molecular Vibrations ◽  
Wide Applicability ◽  
Drug Molecules

Abstract Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research of DTIs affinity. However, they often built for a specific target or several targets, and most QSAR and MD methods were based either on structure of drug molecules or on structure of receptors with low accuracy and small scope of application. How to construct quantitative prediction models with high accuracy and wide applicability remains a challenge. To this end, this paper screened molecular descriptors based on molecular vibrations and took molecule-target as a whole system to construct prediction models with high accuracy-wide applicability based on dissociation constant (Kd) and concentration for 50% of maximal effect (EC50), and to provide reference for quantifying affinity of DTIs. Results After comprehensive comparison, the results showed that RF models are optimal models to analyze and predict DTIs affinity with coefficients of determination (R2) are all greater than 0.94. Compared to the quantitative models reported in literatures, the RF models developed in this paper have higher accuracy and wide applicability. In addition, E-state molecular descriptors associated with molecular vibrations and normalized Moreau-Broto autocorrelation (G3), Moran autocorrelation (G4), transition-distribution (G7) protein descriptors are of higher importance in the quantification of DTIs. Conclusion Through screening molecular descriptors based on molecular vibrations and taking molecule-target as whole system, we obtained optimal models based on RF with more accurate-widely applicable, which indicated that selection of molecular descriptors associated with molecular vibrations and the use of molecular-target as whole system are reliable methods for improving performance of models. It can provide reference for quantifying affinity of DTIs.

scholarly journals Quantitative Prediction Model for Affinity of Drug-Target Interactions Based on Molecular Vibration and Overall System of Ligand-Receptor

2021 ◽  
Author(s):  
xian rui wang ◽  
ting ting cao ◽  
cong min jia ◽  
xue mei tian ◽  
Yun Wang
Keyword(s):  
Drug Target ◽  
Prediction Models ◽  
Molecular Descriptors ◽  
Quantitative Prediction ◽  
Molecular Vibrations ◽  
Optimal Model ◽  
Comprehensive Comparison ◽  
Test Sets ◽  
Evaluation Parameters ◽  
Selection Of

Abstract Background: the study of drug-target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure-activity relationship (QSAR) and molecular docking (MD) are most common methods in research of DTIs affinity. However, they often built for a specific target or several targets and most QSAR and MD were based either only on structure of drug molecules or on structure of targets with low accuracy and small scope of application. How to construct quantitative prediction models with high accuracy with wide applicability remains a challenge. To this end, this paper screened molecular descriptors based on molecular vibrations and took molecule-target as a whole system to construct prediction model with high accuracy-wide applicability based on Kd and EC50, and to provide reference for quantifying affinity of DTIs.Methods: Through parametric characterization based on molecular vibrations and protein sequences, taking molecule-target as whole system and feature selection of drug molecule-target, we constructed feature datasets of DTIs quantified by Kd and EC50, respectively. Then, prediction models were constructed using above datasets and SVM, RF and ANN. In addition, optimal models were selected for application evaluation and comprehensive comparison.Results: Under ten-fold cross-validation, evaluation parameters based on RF for EC50 dataset are as follows: R2 (RF) of training and test sets are 0.9611, 0.9641; MSE (RF) of training and test sets are 0.0891, 0.0817. Evaluation parameters based on RF for Kd dataset are as follows: R2 (RF) of training and test sets are 0.9425, 0.9485; MSE (RF) of training and test sets are 0.1208, 0.1191. After comprehensive comparison, the results showed that RF model in this paper is optimal model. In application evaluation of RF model, the errors of most prediction results were in range of 1.5-2.0.Conclusion: Through screening molecular descriptors based on molecular vibrations and taking molecule-target as whole system, we obtained optimal model based on RF with more accurate-widely applicable, which indicated that selection of molecular descriptors associated with molecular vibrations and the use of molecular-target as whole system are reliable methods for improving performance of model. It can provide reference for quantifying affinity of DTIs.

Prediction of Oral Acute Toxicity of Organophosphates Using QSAR Methods

2019 ◽  
Vol 16 ◽  
Author(s):  
Mina Kianpour ◽  
Esmat Mohammadinasab ◽  
Tahereh Momeni Esfahani
Keyword(s):  
Acute Toxicity ◽  
Molecular Descriptors ◽  
Back Propagation ◽  
Quantitative Structure Activity Relationship ◽  
Average Deviation ◽  
Qsar Models ◽  
Ann Models ◽  
Similar Class ◽  
New Compounds ◽  
Oral Acute Toxicity

: The aim of the present study was to develop quantitative structure-activity relationship (QSAR) models, based on molecular descriptors to predict the oral acute toxicity (LD50) of organophosphate compounds. The QSAR models based on genetic algorithm-multiple linear regression (GA-MLR) and back-propagation artificial neural network (BP-ANN) methods were proposed. The prediction experiment showed that the BP-ANN method was a reliable model for screening molecular descriptors, and molecular descriptors obtained by BP-ANN models could well characterize the molecular structure of each compound. It was indicated that among molecular descriptors to predict the LD50 (mgkg-1) of organophosphates, ALOGP2, RDF030u, RDF065p and GATS5m descriptors have more importance than the other descriptors. Also BP-ANN approach with the values of root mean square error (RMSE= 0.00168), square correlation coefficient (R2= 0.9999) and absolute average deviation (AAD=0.6981631) gave the best outcome, and the model predictions were in good agreement with experimental data. The proposed model may be useful for predicting LD50 (mgkg-1) of new compounds of similar class.

scholarly journals Financial Information Asymmetry: Using Deep Learning Algorithms to Predict Financial Distress

Symmetry ◽  
2021 ◽  
Vol 13 (3) ◽  
pp. 443
Author(s):  
Chyan-long Jan
Keyword(s):  
Neural Networks ◽  
Deep Learning ◽  
Information Asymmetry ◽  
Error Rate ◽  
Financial Distress ◽  
Prediction Models ◽  
High Accuracy ◽  
Financial Information ◽  
Financial Distress Prediction ◽  
Distress Prediction

Because of the financial information asymmetry, the stakeholders usually do not know a company’s real financial condition until financial distress occurs. Financial distress not only influences a company’s operational sustainability and damages the rights and interests of its stakeholders, it may also harm the national economy and society; hence, it is very important to build high-accuracy financial distress prediction models. The purpose of this study is to build high-accuracy and effective financial distress prediction models by two representative deep learning algorithms: Deep neural networks (DNN) and convolutional neural networks (CNN). In addition, important variables are selected by the chi-squared automatic interaction detector (CHAID). In this study, the data of Taiwan’s listed and OTC sample companies are taken from the Taiwan Economic Journal (TEJ) database during the period from 2000 to 2019, including 86 companies in financial distress and 258 not in financial distress, for a total of 344 companies. According to the empirical results, with the important variables selected by CHAID and modeling by CNN, the CHAID-CNN model has the highest financial distress prediction accuracy rate of 94.23%, and the lowest type I error rate and type II error rate, which are 0.96% and 4.81%, respectively.

SCRUM-Japan genesis virtual sequencing (VSQ) project: A novel algorithm combining deep learning (DL) with pathological diagnostics to enable the prediction of BRAF mutations and microsatellite instability (MSI) in advanced colorectal cancer (CRC).

2021 ◽  
Vol 39 (3_suppl) ◽  
pp. 112-112
Author(s):  
Satoshi Fujii ◽  
Daisuke Kotani ◽  
Masahiro Hattori ◽  
Nishihara Masato ◽  
Toshihide Shikanai ◽  
...  
Keyword(s):  
Prediction Models ◽  
High Accuracy ◽  
Cancer Genome ◽  
Morphological Features ◽  
Braf V600e ◽  
Next Generation ◽  
Braf Mutations ◽  
Genetic Abnormalities ◽  
Image Prediction ◽  
Novel Algorithm

112 Background: Numerous genetic and epigenetic abnormalities may lead to various morphologies of cancer. However, exactly which gene abnormality causes which morphology is unknown. The VSQ Project aims at investigating a novel algorithm by synergistically fusing DL technology and pathological diagnostics for the prediction of cancer genome abnormalities. This was achieved by elucidating the association between the morphological findings and genetic abnormalities, including BRAF V600E mutations and MSI status directly linked to the therapeutic strategies for advanced CRC patients (pts). Methods: Clinicopathological-genomic integrated DB derived from SCRUM-Japan GI-SCREEN, a nation-wide cancer genome screening project including CRC, were used. A total of 1,657 images of thin sections (one representative image per pt) cut from formalin-fixed and paraffin-embedded (FFPE) tissue specimens from primary or metastatic tumors with genetic abnormalities confirmed by next-generation sequencing (NGS) were investigated; 1,234 and 423 images (one per pt) were used for training and validation cohorts, respectively. First, we developed image-prediction models based on the morphological features precisely annotated by the single central pathologist, and then constructed the DL algorithms (gene-prediction models) that enabled the prediction of gene abnormalities by using images filtered by the image-prediction models. Results: We achieved high accuracy of AUC > 0.90 for 12 features among the 33 morphological features analyzed. Next, we created several DL algorithms that enabled the prediction of BRAF mutations and MSI. The prediction level reached a high accuracy of AUC = 0.955 for the BRAF mutations and AUC = 0.857 for MSI in the training cohort. We verified the AUCs in the validation cohort and achieved AUC = 0.831 and 0.883 for BRAF mutations and MSI, respectively. Conclusions: Our findings suggest that VSQ can appropriately predict BRAF mutation and MSI status in advanced CRC, potentially without performing NGS tests. VSQ may also enable prompt initiation of systemic treatments in CRC patients as well as establish an unprecedented next-generation pathology in the near future.

scholarly journals Learners Demographics Classification on MOOCs During the COVID-19: Author Profiling via Deep Learning Based on Semantic and Syntactic Representations

2021 ◽  
Vol 6 ◽  
Author(s):  
Tahani Aljohani ◽  
Alexandra I. Cristea
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Deep Learning ◽  
Prediction Models ◽  
Short Term Memory ◽  
Methodological Approach ◽  
High Accuracy ◽  
Directional Model ◽  
Textual Representations ◽  
The One

Massive Open Online Courses (MOOCs) have become universal learning resources, and the COVID-19 pandemic is rendering these platforms even more necessary. In this paper, we seek to improve Learner Profiling (LP), i.e. estimating the demographic characteristics of learners in MOOC platforms. We have focused on examining models which show promise elsewhere, but were never examined in the LP area (deep learning models) based on effective textual representations. As LP characteristics, we predict here the employment status of learners. We compare sequential and parallel ensemble deep learning architectures based on Convolutional Neural Networks and Recurrent Neural Networks, obtaining an average high accuracy of 96.3% for our best method. Next, we predict the gender of learners based on syntactic knowledge from the text. We compare different tree-structured Long-Short-Term Memory models (as state-of-the-art candidates) and provide our novel version of a Bi-directional composition function for existing architectures. In addition, we evaluate 18 different combinations of word-level encoding and sentence-level encoding functions. Based on these results, we show that our Bi-directional model outperforms all other models and the highest accuracy result among our models is the one based on the combination of FeedForward Neural Network and the Stack-augmented Parser-Interpreter Neural Network (82.60% prediction accuracy). We argue that our prediction models recommended for both demographics characteristics examined in this study can achieve high accuracy. This is additionally also the first time a sound methodological approach toward improving accuracy for learner demographics classification on MOOCs was proposed.

scholarly journals NetGenes: A database of essential genes predicted using features from interaction networks

2020 ◽  
Author(s):  
Vimaladhasan Senthamizhan ◽  
Balaraman Ravindran ◽  
Karthik Raman
Keyword(s):  
Prediction Models ◽  
Essential Gene ◽  
Gene Prediction ◽  
High Accuracy ◽  
Essential Genes ◽  
Interaction Networks ◽  
Functional Association ◽  
String Database ◽  
Feature Vectors ◽  
Link Type

AbstractEssential gene prediction models built so far are heavily reliant on sequence-based features and the scope of network-based features has been narrow. Previous work from our group demonstrated the importance of using network-based features for predicting essential genes with high accuracy. Here, we applied our approach for the prediction of essential genes to organisms from the STRING database and hosted the results in a standalone website. Our database, NetGenes, contains essential gene predictions for 2700+ bacteria predicted using features derived from STRING protein-protein functional association networks. Housing a total of 3.5M+ genes, NetGenes offers various features like essentiality scores, annotations and feature vectors for each gene. NetGenes is available at https://rbc-dsai.iitm.github.io/NetGenes/

Workshop 1.6 QSAR and related procedures for prescreening and predicting potential endocrine-active compounds

2004 ◽  
Vol 76 (10) ◽  
pp. 1927-1931
Author(s):  
T. Fujita
Keyword(s):  
In Silico ◽  
Model Building ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Prediction ◽  
Quantitative Structure ◽  
Activity Data ◽  
Endocrine Activity ◽  
The Past ◽  
Structure Activity ◽  
Computer Aided

This workshop has been organized to cover various quantitative structure-activity relationship (QSAR) and computer aided procedures currently carried out for the prediction of the endocrine activity of unknown compounds. Each of the procedures has own scope as well as limitations. It seems inappropriate to consider that a single quantitative prediction model derived from each of these procedures could solve the entire issue. Because the model building is highly dependent on the data/knowledge about endocrine activity of a large number of existing compounds accumulated to date and the data/knowledge are growing constantly, the model has a destiny to be amended “forever ”as the structure-activity data of newly synthesized compounds are accumulated. The skepticism about in silico and QSAR procedures put forward in the past is likely to be cleared at least to some extent if not entirely by participating in this workshop.

scholarly journals DeepPurpose: a deep learning library for drug–target interaction prediction

2020 ◽  
Author(s):  
Kexin Huang ◽  
Tianfan Fu ◽  
Lucas M Glass ◽  
Marinka Zitnik ◽  
Cao Xiao ◽  
...  
Keyword(s):  
Deep Learning ◽  
Drug Target ◽  
Prediction Models ◽  
State Of The Art ◽  
Supplementary Information ◽  
Target Interaction ◽  
Interaction Prediction ◽  
Computer Scientists ◽  
Benchmark Datasets ◽  
Biomedical Field

Abstract Summary Accurate prediction of drug–target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer scientists entering the biomedical field and bioinformaticians with limited DL experience. We present DeepPurpose, a comprehensive and easy-to-use DL library for DTI prediction. DeepPurpose supports training of customized DTI prediction models by implementing 15 compound and protein encoders and over 50 neural architectures, along with providing many other useful features. We demonstrate state-of-the-art performance of DeepPurpose on several benchmark datasets. Availability and implementation https://github.com/kexinhuang12345/DeepPurpose. Contact [email protected] Supplementary information Supplementary data are available at Bioinformatics online.

Computational Model Development of Drug-Target Interaction Prediction: A Review

2019 ◽  
Vol 20 (6) ◽  
pp. 492-494 ◽  
Author(s):  
Qi Zhao ◽  
Haifan Yu ◽  
Mingxuan Ji ◽  
Yan Zhao ◽  
Xing Chen
Keyword(s):  
Drug Target ◽  
Prediction Models ◽  
Model Development ◽  
Computational Prediction ◽  
Medical Field ◽  
Research Directions ◽  
Target Interaction ◽  
Protein Target ◽  
Interaction Prediction ◽  
The Past

In the medical field, drug-target interactions are very important for the diagnosis and treatment of diseases, they also can help researchers predict the link between biomolecules in the biological field, such as drug-protein and protein-target correlations. Therefore, the drug-target research is a very popular study in both the biological and medical fields. However, due to the limitations of manual experiments in the laboratory, computational prediction methods for drug-target relationships are increasingly favored by researchers. In this review, we summarize several computational prediction models of the drug-target connections during the past two years, and briefly introduce their advantages and shortcomings. Finally, several further interesting research directions of drug-target interactions are listed.

Recent Advances in the Machine Learning-Based Drug-Target Interaction Prediction

2019 ◽  
Vol 20 (3) ◽  
pp. 194-202 ◽  
Author(s):  
Wen Zhang ◽  
Weiran Lin ◽  
Ding Zhang ◽  
Siman Wang ◽  
Jingwen Shi ◽  
...  
Keyword(s):  
Machine Learning ◽  
Computational Methods ◽  
Drug Target ◽  
Prediction Models ◽  
Prediction Methods ◽  
Crucial Issue ◽  
Target Interaction ◽  
Interaction Prediction ◽  
Recent Advances ◽  
Drug Similarity

Background:The identification of drug-target interactions is a crucial issue in drug discovery. In recent years, researchers have made great efforts on the drug-target interaction predictions, and developed databases, software and computational methods.Results:In the paper, we review the recent advances in machine learning-based drug-target interaction prediction. First, we briefly introduce the datasets and data, and summarize features for drugs and targets which can be extracted from different data. Since drug-drug similarity and target-target similarity are important for many machine learning prediction models, we introduce how to calculate similarities based on data or features. Different machine learningbased drug-target interaction prediction methods can be proposed by using different features or information. Thus, we summarize, analyze and compare different machine learning-based prediction methods.Conclusion:This study provides the guide to the development of computational methods for the drug-target interaction prediction.

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