Steven M. Muskal

The paper revisits a toxicity prediction method using structural similarity and reverse screening, showing improved performance on public data and demonstrating the value of target breadth in predicting CYP3A4 inhibition.

The paper re-evaluates a 1998 method for predicting human intestinal absorption using molecular descriptors and shows improved performance with repeated extraction and consensus descriptor sets.

Random forests on sequence and 2D chemistry pick the favored protein for a molecule, or the favored molecule for a protein, at 0.71 to 0.78 accuracy on unseen compounds.

ReverseScreen.ai uses pharmacophore fingerprints to efficiently reverse screen molecules against a large protein database, reducing docking time from 40.5 hours to 108 seconds per query.

A feedforward network predicts 10,549-bit ensemble pharmacophore fingerprints from SMILES without conformers: 0.584 ms versus 5.71 s per pair comparison, with median MCC 0.860 to 0.914.