825 citations · 926 across the 4 of their papers we have counts for
4 papers
Utilizing Low-Dimensional Molecular Embeddings for Rapid Chemical Similarity Search
Kathryn E. Kirchoff, James Wellnitz, Joshua E. Hochuli +4
Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task st…
The N-ary in the Coal Mine: Avoiding Mixture Model Failure with Proper Validation
Travis Maxfield, Joshua Hochuli, James Wellnitz +4
Modeling the properties of chemical mixtures is a difficult but important part of any modeling process intended to be applicable to the often messy and impure phenomena of everyday…
Visualizing Convolutional Neural Network Protein-Ligand Scoring
Joshua Hochuli, Alec Helbling, Tamar Skaist +2
Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand comp…
Protein-Ligand Scoring with Convolutional Neural Networks
Matthew Ragoza, Joshua Hochuli, Elisa Idrobo +2
Computational approaches to drug discovery can reduce the time and cost associated with experimental assays and enable the screening of novel chemotypes. Structure-based drug desig…