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On many occasions, physicists, other scientists, and engineers need to make estimates of a particular quantity. These are sometimes referred to as guesstimates, order-of-magnitude approximations, back-of-the-envelope calculations, or Fermi calculations. The physicist Enrico Fermi was famous for his ability to estimate various kinds of data with surprising precision. Estimating does not mean guessing a number or a formula at random. Instead, estimation means using prior experience and sound...
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Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors.

Ruben Buendia1, Thierry Kogej2, Ola Engkvist2

  • 1Department of Information Technology , University of Borås , SE-501 90 Borås , Sweden.

Journal of Chemical Information and Modeling
|February 7, 2019
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Summary
This summary is machine-generated.

Iterative screening improves drug discovery efficiency. A new method using Venn-ABERS predictors accurately estimates hits per iteration, optimizing screening campaigns.

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Area of Science:

  • Drug Discovery
  • Computational Chemistry
  • Bioinformatics

Background:

  • High-throughput screening (HTS) is crucial but can be inefficient.
  • Iterative screening uses predictive models to guide compound selection.
  • Determining the optimal number of iterations in HTS remains a challenge.

Purpose of the Study:

  • To propose a novel method for estimating the number of hits in iterative high-throughput screening.
  • To provide a strategy for optimizing the number of screening iterations to maximize discovery outcomes.

Main Methods:

  • Development of a novel method based on Venn-ABERS predictors.
  • Application of the method to estimate prospective hit rates in HTS campaigns.
  • Utilizing hit rate estimates to inform decisions on the number of screening iterations.

Main Results:

  • The proposed method accurately estimates the number of hits retrieved in each iteration.
  • The estimates enable informed decisions regarding the optimal number of iterations.
  • Successful application in supporting prospective screening strategies.

Conclusions:

  • The Venn-ABERS predictor-based method enhances iterative screening efficiency in drug discovery.
  • Accurate hit rate estimation supports optimized screening campaign design.
  • This approach offers a valuable prospective screening strategy for early-stage drug discovery.