scholarly journals Database-Driven High-Throughput Calculations and Machine Learning Models for Materials Design

2020 ◽  
pp. 377-395
Author(s):  
Rickard Armiento
Keyword(s):  
Machine Learning ◽  
High Throughput ◽  
Materials Design ◽  
Learning Models ◽  
Machine Learning Models

scholarly journals Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

2018 ◽  
Author(s):  
Noé Sturm ◽  
Jiangming Sun ◽  
Yves Vandriessche ◽  
Andreas Mayr ◽  
Günter Klambauer ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
High Throughput ◽  
Scaffold Hopping ◽  
Learning Models ◽  
Industrial Data ◽  
Structural Descriptors ◽  
Bioactivity Profile ◽  
Machine Learning Models

<div>This article describes an application of high-throughput fingerprints (HTSFP) built upon industrial data accumulated over the years. </div><div>The fingerprint was used to build machine learning models (multi-task deep learning + SVM) for compound activity predictions towards a panel of 131 targets. </div><div>Quality of the predictions and the scaffold hopping potential of the HTSFP were systematically compared to traditional structural descriptors ECFP. </div><div><br></div>

scholarly journals Machine learning models identify molecules active against the Ebola virus in vitro

F1000Research ◽  
2017 ◽  
Vol 4 ◽  
pp. 1091 ◽  
Author(s):  
Sean Ekins ◽  
Joel S. Freundlich ◽  
Alex M. Clark ◽  
Manu Anantpadma ◽  
Robert A. Davey ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Throughput ◽  
Ebola Virus ◽  
Biological Activities ◽  
European Medicines Agency ◽  
Infection Model ◽  
Learning Models ◽  
Compound Libraries ◽  
Machine Learning Models

The search for small molecule inhibitors of Ebola virus (EBOV) has led to several high throughput screens over the past 3 years. These have identified a range of FDA-approved active pharmaceutical ingredients (APIs) with anti-EBOV activity in vitro and several of which are also active in a mouse infection model. There are millions of additional commercially-available molecules that could be screened for potential activities as anti-EBOV compounds. One way to prioritize compounds for testing is to generate computational models based on the high throughput screening data and then virtually screen compound libraries. In the current study, we have generated Bayesian machine learning models with viral pseudotype entry assay and the EBOV replication assay data. We have validated the models internally and externally. We have also used these models to computationally score the MicroSource library of drugs to select those likely to be potential inhibitors. Three of the highest scoring molecules that were not in the model training sets, quinacrine, pyronaridine and tilorone, were tested in vitro and had EC50 values of 350, 420 and 230 nM, respectively. Pyronaridine is a component of a combination therapy for malaria that was recently approved by the European Medicines Agency, which may make it more readily accessible for clinical testing. Like other known antimalarial drugs active against EBOV, it shares the 4-aminoquinoline scaffold. Tilorone, is an investigational antiviral agent that has shown a broad array of biological activities including cell growth inhibition in cancer cells, antifibrotic properties, α7 nicotinic receptor agonist activity, radioprotective activity and activation of hypoxia inducible factor-1. Quinacrine is an antimalarial but also has use as an anthelmintic. Our results suggest data sets with less than 1,000 molecules can produce validated machine learning models that can in turn be utilized to identify novel EBOV inhibitors in vitro.

scholarly journals Machine learning models identify molecules active against the Ebola virus in vitro

F1000Research ◽  
2015 ◽  
Vol 4 ◽  
pp. 1091 ◽  
Author(s):  
Sean Ekins ◽  
Joel S. Freundlich ◽  
Alex M. Clark ◽  
Manu Anantpadma ◽  
Robert A. Davey ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Throughput ◽  
Ebola Virus ◽  
Biological Activities ◽  
European Medicines Agency ◽  
Infection Model ◽  
Learning Models ◽  
Compound Libraries ◽  
Machine Learning Models

The search for small molecule inhibitors of Ebola virus (EBOV) has led to several high throughput screens over the past 3 years. These have identified a range of FDA-approved active pharmaceutical ingredients (APIs) with anti-EBOV activity in vitro and several of which are also active in a mouse infection model. There are millions of additional commercially-available molecules that could be screened for potential activities as anti-EBOV compounds. One way to prioritize compounds for testing is to generate computational models based on the high throughput screening data and then virtually screen compound libraries. In the current study, we have generated Bayesian machine learning models with viral pseudotype entry assay and the EBOV replication assay data. We have validated the models internally and externally. We have also used these models to computationally score the MicroSource library of drugs to select those likely to be potential inhibitors. Three of the highest scoring molecules that were not in the model training sets, quinacrine, pyronaridine and tilorone, were tested in vitro and had EC50 values of 350, 420 and 230 nM, respectively. Pyronaridine is a component of a combination therapy for malaria that was recently approved by the European Medicines Agency, which may make it more readily accessible for clinical testing. Like other known antimalarial drugs active against EBOV, it shares the 4-aminoquinoline scaffold. Tilorone, is an investigational antiviral agent that has shown a broad array of biological activities including cell growth inhibition in cancer cells, antifibrotic properties, α7 nicotinic receptor agonist activity, radioprotective activity and activation of hypoxia inducible factor-1. Quinacrine is an antimalarial but also has use as an anthelmintic. Our results suggest data sets with less than 1,000 molecules can produce validated machine learning models that can in turn be utilized to identify novel EBOV inhibitors in vitro.

scholarly journals Machine learning models identify molecules active against the Ebola virus in vitro

F1000Research ◽  
2016 ◽  
Vol 4 ◽  
pp. 1091 ◽  
Author(s):  
Sean Ekins ◽  
Joel S. Freundlich ◽  
Alex M. Clark ◽  
Manu Anantpadma ◽  
Robert A. Davey ◽  
...  
Keyword(s):  
Machine Learning ◽  
High Throughput ◽  
Ebola Virus ◽  
Biological Activities ◽  
European Medicines Agency ◽  
Infection Model ◽  
Learning Models ◽  
Compound Libraries ◽  
Machine Learning Models

The search for small molecule inhibitors of Ebola virus (EBOV) has led to several high throughput screens over the past 3 years. These have identified a range of FDA-approved active pharmaceutical ingredients (APIs) with anti-EBOV activity in vitro and several of which are also active in a mouse infection model. There are millions of additional commercially-available molecules that could be screened for potential activities as anti-EBOV compounds. One way to prioritize compounds for testing is to generate computational models based on the high throughput screening data and then virtually screen compound libraries. In the current study, we have generated Bayesian machine learning models with viral pseudotype entry assay and the EBOV replication assay data. We have validated the models internally and externally. We have also used these models to computationally score the MicroSource library of drugs to select those likely to be potential inhibitors. Three of the highest scoring molecules that were not in the model training sets, quinacrine, pyronaridine and tilorone, were tested in vitro and had EC50 values of 350, 420 and 230 nM, respectively. Pyronaridine is a component of a combination therapy for malaria that was recently approved by the European Medicines Agency, which may make it more readily accessible for clinical testing. Like other known antimalarial drugs active against EBOV, it shares the 4-aminoquinoline scaffold. Tilorone, is an investigational antiviral agent that has shown a broad array of biological activities including cell growth inhibition in cancer cells, antifibrotic properties, α7 nicotinic receptor agonist activity, radioprotective activity and activation of hypoxia inducible factor-1. Quinacrine is an antimalarial but also has use as an anthelmintic. Our results suggest data sets with less than 1,000 molecules can produce validated machine learning models that can in turn be utilized to identify novel EBOV inhibitors in vitro.

scholarly journals Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

2018 ◽  
Author(s):  
Noé Sturm ◽  
Jiangming Sun ◽  
Yves Vandriessche ◽  
Andreas Mayr ◽  
Günter Klambauer ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
High Throughput ◽  
Scaffold Hopping ◽  
Learning Models ◽  
Industrial Data ◽  
Structural Descriptors ◽  
Bioactivity Profile ◽  
Machine Learning Models

<div>This article describes an application of high-throughput fingerprints (HTSFP) built upon industrial data accumulated over the years. </div><div>The fingerprint was used to build machine learning models (multi-task deep learning + SVM) for compound activity predictions towards a panel of 131 targets. </div><div>Quality of the predictions and the scaffold hopping potential of the HTSFP were systematically compared to traditional structural descriptors ECFP. </div><div><br></div>

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.

Sign in / Sign up

Export Citation Format

Share Document