Showing posts from August, 2021

Building a multiclass classification model

 A pointer to the fastpages site. 

Practical Cheminformatics - The Directory

In no particular order, here's a hopefully useful, topical organization of the posts I've written over the past few years. Resources and Reviews A Highly Opinionated List of Open Source Cheminformatics Resources AI in Drug Discovery 2020 - A Highly Opinionated Literature Review Clustering Viewing Clustered Chemical Structures in a Jupyter Notebook Clustering 2.1 Million Compounds for $5 With a Little Help From Amazon & Facebook Self-Organizing Maps - 90s Fad or Useful Tool? (Part 1) Self-Organizing Maps - The Code (Part 2) Molecule Generation Automatic Analog Generation With Common R-group Replacements Predictive Models Predicting Aqueous Solubility - It's Harder Than It Looks Assessing Interpretable Models High-Performance Computing Fast Parallel Cheminformatics Workflows With Dask Wicked Fast Cheminformatics with NVIDIA RAPIDS Databases What Do Molecules That Look LIke This Tend To Do? Adding Chemical Structures to a Recent COVID-19 Drug Repurposing Dataset Filtering