scholarly journals Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking

2021 ◽  
Author(s):  
Philipe Oliveira Fernandes ◽  
Diego Magno Martins ◽  
Aline de Souza Bozzi ◽  
João Paulo A. Martins ◽  
Adolfo Henrique de Moraes ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Docking ◽  
Learning Models ◽  
Kinase Activation ◽  
Abl Kinase ◽  
Machine Learning Models

scholarly journals Prediction of African Swine Fever Virus Inhibitors by Molecular Docking-Driven Machine Learning Models

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3592
Author(s):  
Jiwon Choi ◽  
Jun Seop Yun ◽  
Hyeeun Song ◽  
Yong-Keol Shin ◽  
Young-Hoon Kang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Docking ◽  
African Swine Fever Virus ◽  
Antiviral Agents ◽  
Antiviral Drug ◽  
African Swine Fever ◽  
Antiviral Drugs ◽  
Fever Virus ◽  
Learning Models ◽  
Machine Learning Models

African swine fever virus (ASFV) causes a highly contagious and severe hemorrhagic viral disease with high mortality in domestic pigs of all ages. Although the virus is harmless to humans, the ongoing ASFV epidemic could have severe economic consequences for global food security. Recent studies have found a few antiviral agents that can inhibit ASFV infections. However, currently, there are no vaccines or antiviral drugs. Hence, there is an urgent need to identify new drugs to treat ASFV. Based on the structural information data on the targets of ASFV, we used molecular docking and machine learning models to identify novel antiviral agents. We confirmed that compounds with high affinity present in the region of interest belonged to subsets in the chemical space using principal component analysis and k-means clustering in molecular docking studies of FDA-approved drugs. These methods predicted pentagastrin as a potential antiviral drug against ASFVs. Finally, it was also observed that the compound had an inhibitory effect on AsfvPolX activity. Results from the present study suggest that molecular docking and machine learning models can play an important role in identifying potential antiviral drugs against ASFVs.

Improving XGBoost with Imagination Sampling

2020 ◽  
Vol 2 (1) ◽  
pp. 3-6
Author(s):  
Eric Holloway
Keyword(s):  
Machine Learning ◽  
General System ◽  
Learning Models ◽  
Starting Point ◽  
Machine Learning Models

Imagination Sampling is the usage of a person as an oracle for generating or improving machine learning models. Previous work demonstrated a general system for using Imagination Sampling for obtaining multibox models. Here, the possibility of importing such models as the starting point for further automatic enhancement is explored.

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

Utilizing Blockchain Technology in Social Media Bot Identification

2020 ◽  
Author(s):  
Shreya Reddy ◽  
Lisa Ewen ◽  
Pankti Patel ◽  
Prerak Patel ◽  
Ankit Kundal ◽  
...  
Keyword(s):  
Machine Learning ◽  
Social Media ◽  
Gold Standard ◽  
The Internet ◽  
Learning Models ◽  
Current Time ◽  
Machine Learning Methods ◽  
Blockchain Technology ◽  
Modern Age ◽  
Machine Learning Models

<p>As bots become more prevalent and smarter in the modern age of the internet, it becomes ever more important that they be identified and removed. Recent research has dictated that machine learning methods are accurate and the gold standard of bot identification on social media. Unfortunately, machine learning models do not come without their negative aspects such as lengthy training times, difficult feature selection, and overwhelming pre-processing tasks. To overcome these difficulties, we are proposing a blockchain framework for bot identification. At the current time, it is unknown how this method will perform, but it serves to prove the existence of an overwhelming gap of research under this area.<i></i></p>

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