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...
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...
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...
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...
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...
