scholarly journals Predictive Power of Time-Series Based Machine Learning Models for DMPK Measurements in Drug Discovery

Author(s):  
Modest von Korff ◽  
Olivier Corminboeuf ◽  
John Gatfield ◽  
Sébastien Jeay ◽  
Isabelle Reymond ◽  
...  
2020 ◽  
Author(s):  
Emanuele Colonnelli ◽  
Jorge Gallego ◽  
Mounu Prem

The ability to predict corruption is crucial to policy. Using rich micro-data from Brazil, we show that multiple machine learning models display high levels of performance in predicting municipality-level corruption in public spending. We then quantify which individual municipality features and groups of similar characteristics have the highest predictive power. We find that measures of private sector activity, financial development, and human capital are the strongest predictors of corruption, while public sector and political features play a secondary role. Our findings have implications for the design and cost-effectiveness of various anti-corruption policies.


In pharmaceutical research, traditional drug discovery process is time consuming and expensive, where several compounds are experimentally tested for their biological activities. Series of lab experiments are conducted to analyze newly synthesized drug’s pharmaceutical activities and its biological effects on human. With every new drug discovery, the required clinical properties can be determined using machine learning models and this greatly reduces the experimental cost. This paper explores parametric and non-parametric machine learning models to classify administration properties of drugs and its toxicity. The multinomial classification of drugs was based on their physicochemical and ADMET properties. Balanced data samples were drawn from chEMBL and was pre-processed. Features were reduced using Recursive Feature Elimination and the attributes were ranked based on their importance to reduce highly correlated attributes. The performance of parametric and non-parametric machine learning models was analyzed on cheminformatic data that includes physiochemical, biological and pharmaceutical properties of the drug molecules. Selecting the potent drug candidate along with its administration properties greatly reduces wet lab experimental time and cost. Multiclass classification can be determined efficiently using non-parametric machine learning model. Optimal feature engineering, tuning hyperparameters and adopting hybrid algorithms would result in more accurate predictions in future for cheminformatics data.


2021 ◽  
Author(s):  
Erik Otović ◽  
Marko Njirjak ◽  
Dario Jozinović ◽  
Goran Mauša ◽  
Alberto Michelini ◽  
...  

<p>In this study, we compared the performance of machine learning models trained using transfer learning and those that were trained from scratch - on time series data. Four machine learning models were used for the experiment. Two models were taken from the field of seismology, and the other two are general-purpose models for working with time series data. The accuracy of selected models was systematically observed and analyzed when switching within the same domain of application (seismology), as well as between mutually different domains of application (seismology, speech, medicine, finance). In seismology, we used two databases of local earthquakes (one in counts, and the other with the instrument response removed) and a database of global earthquakes for predicting earthquake magnitude; other datasets targeted classifying spoken words (speech), predicting stock prices (finance) and classifying muscle movement from EMG signals (medicine).<br>In practice, it is very demanding and sometimes impossible to collect datasets of tagged data large enough to successfully train a machine learning model. Therefore, in our experiment, we use reduced data sets of 1,500 and 9,000 data instances to mimic such conditions. Using the same scaled-down datasets, we trained two sets of machine learning models: those that used transfer learning for training and those that were trained from scratch. We compared the performances between pairs of models in order to draw conclusions about the utility of transfer learning. In order to confirm the validity of the obtained results, we repeated the experiments several times and applied statistical tests to confirm the significance of the results. The study shows when, within the set experimental framework, the transfer of knowledge brought improvements in terms of model accuracy and in terms of model convergence rate.<br><br>Our results show that it is possible to achieve better performance and faster convergence by transferring knowledge from the domain of global earthquakes to the domain of local earthquakes; sometimes also vice versa. However, improvements in seismology can sometimes also be achieved by transferring knowledge from medical and audio domains. The results show that the transfer of knowledge between other domains brought even more significant improvements, compared to those within the field of seismology. For example, it has been shown that models in the field of sound recognition have achieved much better performance compared to classical models and that the domain of sound recognition is very compatible with knowledge from other domains. We came to similar conclusions for the domains of medicine and finance. Ultimately, the paper offers suggestions when transfer learning is useful, and the explanations offered can provide a good starting point for knowledge transfer using time series data.</p>


2019 ◽  
Vol 175 ◽  
pp. 72-86 ◽  
Author(s):  
Domingos S. de O. Santos Júnior ◽  
João F.L. de Oliveira ◽  
Paulo S.G. de Mattos Neto

Mathematics ◽  
2020 ◽  
Vol 8 (12) ◽  
pp. 2205
Author(s):  
Luis Alfonso Menéndez García ◽  
Fernando Sánchez Lasheras ◽  
Paulino José García Nieto ◽  
Laura Álvarez de Prado ◽  
Antonio Bernardo Sánchez

Benzene is a pollutant which is very harmful to our health, so models are necessary to predict its concentration and relationship with other air pollutants. The data collected by eight stations in Madrid (Spain) over nine years were analyzed using the following regression-based machine learning models: multivariate linear regression (MLR), multivariate adaptive regression splines (MARS), multilayer perceptron neural network (MLP), support vector machines (SVM), autoregressive integrated moving-average (ARIMA) and vector autoregressive moving-average (VARMA) models. Benzene concentration predictions were made from the concentration of four environmental pollutants: nitrogen dioxide (NO2), nitrogen oxides (NOx), particulate matter (PM10) and toluene (C7H8), and the performance measures of the model were studied from the proposed models. In general, regression-based machine learning models are more effective at predicting than time series models.


2010 ◽  
Vol 29 (5-6) ◽  
pp. 594-621 ◽  
Author(s):  
Nesreen K. Ahmed ◽  
Amir F. Atiya ◽  
Neamat El Gayar ◽  
Hisham El-Shishiny

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