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Prediction of Small Molecule Lipophilicity: Part 5 – Ensemble of 2D Convolutional Neural Networks With Morgan (Circular) Fingerprints

by GCBC Ventures | Jan 12, 2020 | Cheminformatics, Machine Learning

Previous articles in this series: Prediction of Small Molecule Lipophilicity: Part 1 – Data Exploration Prediction of Small Molecule Lipophilicity: Part 2 – TPOT (Tree-based Pipeline Optimization Tool) With Morgan (Circular) Fingerprints Prediction of Small Molecule...

Prediction of Small Molecule Lipophilicity: Part 4 – Ensemble of 1D Convolutional Neural Networks With Morgan (Circular) Fingerprints

by GCBC Ventures | Jan 7, 2020 | Cheminformatics, Machine Learning

Previous articles in this series: Prediction of Small Molecule Lipophilicity: Part 1 – Data Exploration Prediction of Small Molecule Lipophilicity: Part 2 – TPOT (Tree-based Pipeline Optimization Tool) With Morgan (Circular) Fingerprints Prediction of Small Molecule...

Prediction of Small Molecule Lipophilicity: Part 3 – Ensemble of Multilayer Perceptrons With Morgan (Circular) Fingerprints

by GCBC Ventures | Jan 5, 2020 | Cheminformatics, Machine Learning

Previous articles in this series: Prediction of Small Molecule Lipophilicity: Part 1 – Data Exploration Prediction of Small Molecule Lipophilicity: Part 2 – TPOT (Tree-based Pipeline Optimization Tool) With Morgan (Circular) Fingerprints Introduction Neural Network...

Prediction of Small Molecule Lipophilicity: Part 2 – TPOT (Tree-based Pipeline Optimization Tool) With Morgan (Circular) Fingerprints

by GCBC Ventures | Dec 16, 2019 | Cheminformatics, Machine Learning

Previous articles in this series: Prediction of Small Molecule Lipophilicity: Part 1 – Data Exploration Introduction TPOT Results Calibration Code Production (Unseen Data) Results Code 1. Introduction Using Morgan (circular) fingerprints as input data, we create an...

Prediction of Small Molecule Lipophilicity: Part 1 – Data Exploration

by GCBC Ventures | Dec 11, 2019 | Cheminformatics, Machine Learning

Introduction Featurization Target Visualizing Molecules 1. Introduction This is the first in a series of articles in which we use machine learning algorithms to predict lipophilicity values for small molecules. Lipophilicity is defined as ‘octanol/water...

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