scholarly journals Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors

2021 ◽  
Vol 14 (8) ◽  
pp. 790
Author(s):  
Anke Wilm ◽  
Marina Garcia de Lomana ◽  
Conrad Stork ◽  
Neann Mathai ◽  
Steffen Hirte ◽  
...  
Keyword(s):  
Machine Learning ◽  
Organic Molecules ◽  
Academic Research ◽  
Skin Sensitization ◽  
Learning Models ◽  
Data Set ◽  
Molecular Fingerprints ◽  
Small Organic Molecules ◽  
Significance Level ◽  
Machine Learning Models

In recent years, a number of machine learning models for the prediction of the skin sensitization potential of small organic molecules have been reported and become available. These models generally perform well within their applicability domains but, as a result of the use of molecular fingerprints and other non-intuitive descriptors, the interpretability of the existing models is limited. The aim of this work is to develop a strategy to replace the non-intuitive features by predicted outcomes of bioassays. We show that such replacement is indeed possible and that as few as ten interpretable, predicted bioactivities are sufficient to reach competitive performance. On a holdout data set of 257 compounds, the best model (“Skin Doctor CP:Bio”) obtained an efficiency of 0.82 and an MCC of 0.52 (at the significance level of 0.20). Skin Doctor CP:Bio is available free of charge for academic research. The modeling strategies explored in this work are easily transferable and could be adopted for the development of more interpretable machine learning models for the prediction of the bioactivity and toxicity of small organic compounds.

scholarly journals CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4678
Author(s):  
Malte Holmer ◽  
Christina de Bruyn Kops ◽  
Conrad Stork ◽  
Johannes Kirchmair
Keyword(s):  
Machine Learning ◽  
Cytochrome P450 ◽  
High Performance ◽  
Organic Molecules ◽  
Cytochrome P450 Enzyme ◽  
Learning Models ◽  
Cytochrome P450 Enzymes ◽  
Small Organic Molecules ◽  
Machine Learning Models

The interaction of small organic molecules such as drugs, agrochemicals, and cosmetics with cytochrome P450 enzymes (CYPs) can lead to substantial changes in the bioavailability of active substances and hence consequences with respect to pharmacological efficacy and toxicity. Therefore, efficient means of predicting the interactions of small organic molecules with CYPs are of high importance to a host of different industries. In this work, we present a new set of machine learning models for the classification of xenobiotics into substrates and non-substrates of nine human CYP isozymes: CYPs 1A2, 2A6, 2B6, 2C8, 2C9, 2C19, 2D6, 2E1, and 3A4. The models are trained on an extended, high-quality collection of known substrates and non-substrates and have been subjected to thorough validation. Our results show that the models yield competitive performance and are favorable for the detection of CYP substrates. In particular, a new consensus model reached high performance, with Matthews correlation coefficients (MCCs) between 0.45 (CYP2C8) and 0.85 (CYP3A4), although at the cost of coverage. The best models presented in this work are accessible free of charge via the “CYPstrate” module of the New E-Resource for Drug Discovery (NERDD).

scholarly journals Machine Learning in Futures Markets

2021 ◽  
Vol 14 (3) ◽  
pp. 119
Author(s):  
Fabian Waldow ◽  
Matthias Schnaubelt ◽  
Christopher Krauss ◽  
Thomas Günter Fischer
Keyword(s):  
Machine Learning ◽  
Futures Markets ◽  
Learning Models ◽  
Cross Sectional ◽  
Data Set ◽  
Statistical Arbitrage ◽  
Out Of Sample ◽  
Sample Testing ◽  
Arbitrage Strategy ◽  
Machine Learning Models

In this paper, we demonstrate how a well-established machine learning-based statistical arbitrage strategy can be successfully transferred from equity to futures markets. First, we preprocess futures time series comprised of front months to render them suitable for our returns-based trading framework and compile a data set comprised of 60 futures covering nearly 10 trading years. Next, we train several machine learning models to predict whether the h-day-ahead return of each future out- or underperforms the corresponding cross-sectional median return. Finally, we enter long/short positions for the top/flop-k futures for a duration of h days and assess the financial performance of the resulting portfolio in an out-of-sample testing period. Thereby, we find the machine learning models to yield statistically significant out-of-sample break-even transaction costs of 6.3 bp—a clear challenge to the semi-strong form of market efficiency. Finally, we discuss sources of profitability and the robustness of our findings.

scholarly journals High performance logistic regression for privacy-preserving genome analysis

2021 ◽  
Vol 14 (1) ◽  
Author(s):  
Martine De Cock ◽  
Rafael Dowsley ◽  
Anderson C. A. Nascimento ◽  
Davis Railsback ◽  
Jianwei Shen ◽  
...  
Keyword(s):  
Machine Learning ◽  
Logistic Regression ◽  
Genome Analysis ◽  
Local Area Network ◽  
Local Area ◽  
Activation Function ◽  
Area Network ◽  
Learning Models ◽  
Data Set ◽  
Machine Learning Models

Abstract Background In biomedical applications, valuable data is often split between owners who cannot openly share the data because of privacy regulations and concerns. Training machine learning models on the joint data without violating privacy is a major technology challenge that can be addressed by combining techniques from machine learning and cryptography. When collaboratively training machine learning models with the cryptographic technique named secure multi-party computation, the price paid for keeping the data of the owners private is an increase in computational cost and runtime. A careful choice of machine learning techniques, algorithmic and implementation optimizations are a necessity to enable practical secure machine learning over distributed data sets. Such optimizations can be tailored to the kind of data and Machine Learning problem at hand. Methods Our setup involves secure two-party computation protocols, along with a trusted initializer that distributes correlated randomness to the two computing parties. We use a gradient descent based algorithm for training a logistic regression like model with a clipped ReLu activation function, and we break down the algorithm into corresponding cryptographic protocols. Our main contributions are a new protocol for computing the activation function that requires neither secure comparison protocols nor Yao’s garbled circuits, and a series of cryptographic engineering optimizations to improve the performance. Results For our largest gene expression data set, we train a model that requires over 7 billion secure multiplications; the training completes in about 26.90 s in a local area network. The implementation in this work is a further optimized version of the implementation with which we won first place in Track 4 of the iDASH 2019 secure genome analysis competition. Conclusions In this paper, we present a secure logistic regression training protocol and its implementation, with a new subprotocol to securely compute the activation function. To the best of our knowledge, we present the fastest existing secure multi-party computation implementation for training logistic regression models on high dimensional genome data distributed across a local area network.

scholarly journals Cocrystal Prediction Using Machine Learning Models and Descriptors

2021 ◽  
Vol 11 (3) ◽  
pp. 1323
Author(s):  
Medard Edmund Mswahili ◽  
Min-Jeong Lee ◽  
Gati Lother Martin ◽  
Junghyun Kim ◽  
Paul Kim ◽  
...  
Keyword(s):  
Machine Learning ◽  
Academic Research ◽  
Pharmaceutical Research ◽  
Machine Learning Techniques ◽  
Learning Models ◽  
Pharmaceutical Ingredients ◽  
Learning Techniques ◽  
Comparable Performance ◽  
Selection Algorithms ◽  
Machine Learning Models

Cocrystals are of much interest in industrial application as well as academic research, and screening of suitable coformers for active pharmaceutical ingredients is the most crucial and challenging step in cocrystal development. Recently, machine learning techniques are attracting researchers in many fields including pharmaceutical research such as quantitative structure-activity/property relationship. In this paper, we develop machine learning models to predict cocrystal formation. We extract descriptor values from simplified molecular-input line-entry system (SMILES) of compounds and compare the machine learning models by experiments with our collected data of 1476 instances. As a result, we found that artificial neural network shows great potential as it has the best accuracy, sensitivity, and F1 score. We also found that the model achieved comparable performance with about half of the descriptors chosen by feature selection algorithms. We believe that this will contribute to faster and more accurate cocrystal development.

scholarly journals A Physics-Infused Deep Learning Model for the Prediction of Refractive Indices and Its Use for the Large-Scale Screening of Organic Compound Space

2019 ◽  
Author(s):  
Mojtaba Haghighatlari ◽  
Gaurav Vishwakarma ◽  
Mohammad Atif Faiz Afzal ◽  
Johannes Hachmann
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Large Scale ◽  
Organic Molecules ◽  
Learning Model ◽  
Training Data ◽  
Refractive Indices ◽  
Learning Models ◽  
Deep Learning Model ◽  
Machine Learning Models

<div><div><div><p>We present a multitask, physics-infused deep learning model to accurately and efficiently predict refractive indices (RIs) of organic molecules, and we apply it to a library of 1.5 million compounds. We show that it outperforms earlier machine learning models by a significant margin, and that incorporating known physics into data-derived models provides valuable guardrails. Using a transfer learning approach, we augment the model to reproduce results consistent with higher-level computational chemistry training data, but with a considerably reduced number of corresponding calculations. Prediction errors of machine learning models are typically smallest for commonly observed target property values, consistent with the distribution of the training data. However, since our goal is to identify candidates with unusually large RI values, we propose a strategy to boost the performance of our model in the remoter areas of the RI distribution: We bias the model with respect to the under-represented classes of molecules that have values in the high-RI regime. By adopting a metric popular in web search engines, we evaluate our effectiveness in ranking top candidates. We confirm that the models developed in this study can reliably predict the RIs of the top 1,000 compounds, and are thus able to capture their ranking. We believe that this is the first study to develop a data-derived model that ensures the reliability of RI predictions by model augmentation in the extrapolation region on such a large scale. These results underscore the tremendous potential of machine learning in facilitating molecular (hyper)screening approaches on a massive scale and in accelerating the discovery of new compounds and materials, such as organic molecules with high-RI for applications in opto-electronics.</p></div></div></div>

scholarly journals Benchmarking of Machine Learning Models to Assist the Prognosis of Tuberculosis

2021 ◽  
Author(s):  
Maicon Herverton Lino Ferreira da Silva Barros ◽  
Geovanne Oliveira Alves ◽  
Lubnnia Morais Florêncio Souza ◽  
Élisson da Silva Rocha ◽  
João Fausto Lorenzato de Oliveira ◽  
...  
Keyword(s):  
Machine Learning ◽  
Clinical Symptoms ◽  
Treatment Decision ◽  
Gradient Boosting ◽  
Original Form ◽  
Learning Models ◽  
Data Set ◽  
Risk Of Death ◽  
Increased Risk ◽  
Machine Learning Models

Tuberculosis (TB) is an airborne infectious disease caused by organisms in the Mycobacterium tuberculosis (Mtb) complex. In many low and middle-income countries, TB remains a major cause of morbidity and mortality. Once a patient has been diagnosed with TB, it is critical that healthcare workers make the most appropriate treatment decision given the individual conditions of the patient and the likely course of the disease based on medical experience. Depending on the prognosis, delayed or inappropriate treatment can result in unsatisfactory results including the exacerbation of clinical symptoms, poor quality of life, and increased risk of death. This work benchmarks machine learning models to aid TB prognosis using a Brazilian health database of confirmed cases and deaths related to TB in the State of Amazonas. The goal is to predict the probability of death by TB thus aiding the prognosis of TB and associated treatment decision making process. In its original form, the data set comprised 36,228 records and 130 fields but suffered from missing, incomplete, or incorrect data. Following data cleaning and preprocessing, a revised data set was generated comprising 24,015 records and 38 fields, including 22,876 reported cured TB patients and 1,139 deaths by TB. To explore how the data imbalance impacts model performance, two controlled experiments were designed using (1) imbalanced and (2) balanced data sets. The best result is achieved by the Gradient Boosting (GB) model using the balanced data set to predict TB-mortality, and the ensemble model composed by the Random Forest (RF), GB and Multi-layer Perceptron (MLP) models is the best model to predict the cure class.

scholarly journals Learning to Identify At-Risk Students in Distance Education Using Interaction Counts

2016 ◽  
Vol 23 (2) ◽  
pp. 124 ◽  
Author(s):  
Douglas Detoni ◽  
Cristian Cechinel ◽  
Ricardo Araujo Matsumura ◽  
Daniela Francisco Brauner
Keyword(s):  
Machine Learning ◽  
At Risk ◽  
At Risk Students ◽  
Drop Out ◽  
Support Vector ◽  
Learning Models ◽  
Data Set ◽  
Student Dropout ◽  
Vector Machines ◽  
Machine Learning Models

Student dropout is one of the main problems faced by distance learning courses. One of the major challenges for researchers is to develop methods to predict the behavior of students so that teachers and tutors are able to identify at-risk students as early as possible and provide assistance before they drop out or fail in their courses. Machine Learning models have been used to predict or classify students in these settings. However, while these models have shown promising results in several settings, they usually attain these results using attributes that are not immediately transferable to other courses or platforms. In this paper, we provide a methodology to classify students using only interaction counts from each student. We evaluate this methodology on a data set from two majors based on the Moodle platform. We run experiments consisting of training and evaluating three machine learning models (Support Vector Machines, Naive Bayes and Adaboost decision trees) under different scenarios. We provide evidences that patterns from interaction counts can provide useful information for classifying at-risk students. This classification allows the customization of the activities presented to at-risk students (automatically or through tutors) as an attempt to avoid students drop out.

scholarly journals A publicly available crystallisation data set and its application in machine learning

CrystEngComm ◽  
2017 ◽  
Vol 19 (27) ◽  
pp. 3737-3745 ◽  
Author(s):  
Max Pillong ◽  
Corinne Marx ◽  
Philippe Piechon ◽  
Jerome G. P. Wicker ◽  
Richard I. Cooper ◽  
...  
Keyword(s):  
Machine Learning ◽  
Learning Models ◽  
Data Set ◽  
Machine Learning Models

A publicly available crystallisation database for clusters of highly similar compounds is used to build machine learning models.

On the Influence of Contextual Features for the Identification of Complex Words

2017 ◽  
Vol 11 (04) ◽  
pp. 497-511
Author(s):  
Elnaz Davoodi ◽  
Leila Kosseim ◽  
Matthew Mongrain
Keyword(s):  
Machine Learning ◽  
Natural Language ◽  
Target Word ◽  
Supervised Machine Learning ◽  
Learning Models ◽  
Data Set ◽  
Contextual Features ◽  
Complex Words ◽  
Machine Learning Models

This paper evaluates the effect of the context of a target word on the identification of complex words in natural language texts. The approach automatically tags words as either complex or not, based on two sets of features: base features that only pertain to the target word, and contextual features that take the context of the target word into account. We experimented with several supervised machine learning models, and trained and tested the approach with the 2016 SemEval Word Complexity Data Set. Results show that when discriminating base features are used, the words around the target word can supplement those features and improve the recognition of complex words.

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