1.2k citations · 1.2k across the 9 of their papers we have counts for
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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…
An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models
Michael Brocidiacono, Konstantin I. Popov, Alexander Tropsha
Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery. SBVS models are assessed by measuring the enrichment of known active molecules over deco…
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…