1 citations · 1 across the 1 of their papers we have counts for
3 papers
Look mom, no experimental data! Learning to score protein-ligand interactions from simulations
Michael Brocidiacono, James Wellnitz, Konstantin I. Popov +1
Despite recent advances in protein-ligand structure prediction, deep learning methods remain limited in their ability to accurately predict binding affinities, particularly for nov…
Reliable OOD Virtual Screening with Extrapolatory Pseudo-Label Matching
Yunni Qu, Bhargav Vaduri, Karthikeya Jatoth +6
Machine learning (ML) models are increasingly deployed for virtual screening in drug discovery, where the goal is to identify novel, chemically diverse scaffolds while minimizing e…
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…