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How large does a compound screening collection need to be?

Michael J Lipkin¹, Adrian P Stevens, David J Livingstone

¹BioFocus DPI, Chesterford Research Park, Saffron Walden, Essex, UK. Mike.Lipkin@glpg.com

Combinatorial Chemistry & High Throughput Screening

|August 5, 2008

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To effectively identify active compound series, researchers need sufficient analogues per series. A minimum of 200 compounds per series is recommended for initial structure-activity relationship (SAR) confirmation, with 650 for more robust early SAR insights.

Area of Science:

Medicinal Chemistry
Drug Discovery
Computational Chemistry

Background:

Modern chemical libraries increasingly focus on specific biological targets.
Screening collections are compiled from targeted libraries containing multiple analogues of discrete compound series.
Determining the optimal number of analogues per series is crucial for effective screening.

Purpose of the Study:

To provide guidelines on the necessary number of analogues per compound series for successful identification of active series.
To evaluate the impact of series size on the acquisition of structure-activity relationship (SAR) data.
To optimize chemical library design for drug discovery screening.

Main Methods:

Utilized a simple probabilistic argument to estimate required analogue numbers.

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Supported theoretical calculations with in-house experimental screening data.

Analyzed the relationship between series size and the number of confirmed hits (SAR acquisition).

Main Results:

Screening collections with few analogues per series are suboptimal for SAR acquisition.
A minimum series size of approximately 200 compounds increases the probability of obtaining confirmatory SAR (at least two hits).
Series sizes of around 650 compounds yield substantial early SAR (at least five hits), enabling better assessment of development potential.

Conclusions:

Recommends a minimum series size of ~200 compounds for high probability of confirmatory SAR.
Suggests series sizes of ~650 compounds for robust early SAR acquisition and improved hit-to-lead assessment.
Optimizing analogue numbers per series enhances the efficiency and success rate of drug discovery screening programs.