Practical Model Selection for Prospective Virtual Screening

J Chem Inf Model. 2019 Jan 28;59(1):282-293. doi: 10.1021/acs.jcim.8b00363. Epub 2018 Dec 18.

Abstract

Virtual (computational) high-throughput screening provides a strategy for prioritizing compounds for experimental screens, but the choice of virtual screening algorithm depends on the data set and evaluation strategy. We consider a wide range of ligand-based machine learning and docking-based approaches for virtual screening on two protein-protein interactions, PriA-SSB and RMI-FANCM, and present a strategy for choosing which algorithm is best for prospective compound prioritization. Our workflow identifies a random forest as the best algorithm for these targets over more sophisticated neural network-based models. The top 250 predictions from our selected random forest recover 37 of the 54 active compounds from a library of 22,434 new molecules assayed on PriA-SSB. We show that virtual screening methods that perform well on public data sets and synthetic benchmarks, like multi-task neural networks, may not always translate to prospective screening performance on a specific assay of interest.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Drug Evaluation, Preclinical / methods*
  • Machine Learning*
  • Molecular Docking Simulation*
  • Protein Conformation
  • Proteins / chemistry
  • Proteins / metabolism
  • User-Computer Interface

Substances

  • Proteins