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Open Access Highly Accessed Open Badges Research article

Simulating the drug discovery pipeline: a Monte Carlo approach

Melvin J Yu

Author Affiliations

Eisai Inc., 4 Corporate Dr., Andover, MA, 01810, USA

Journal of Cheminformatics 2012, 4:32  doi:10.1186/1758-2946-4-32

Published: 27 November 2012



The early drug discovery phase in pharmaceutical research and development marks the beginning of a long, complex and costly process of bringing a new molecular entity to market. As such, it plays a critical role in helping to maintain a robust downstream clinical development pipeline. Despite its importance, however, to our knowledge there are no published in silico models to simulate the progression of discrete virtual projects through a discovery milestone system.


Multiple variables were tested and their impact on productivity metrics examined. Simulations predict that there is an optimum number of scientists for a given drug discovery portfolio, beyond which output in the form of preclinical candidates per year will remain flat. The model further predicts that the frequency of compounds to successfully pass the candidate selection milestone as a function of time will be irregular, with projects entering preclinical development in clusters marked by periods of low apparent productivity.


The model may be useful as a tool to facilitate analysis of historical growth and achievement over time, help gauge current working group progress against future performance expectations, and provide the basis for dialogue regarding working group best practices and resource deployment strategies.

Graphical abstract