Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 18, Issue 12, Pages 761-771Publisher
SPRINGER
DOI: 10.1007/s10822-004-6986-2
Keywords
aqueous solubility; de novo design; genetic algorithms; graph theory; mean molecular polarisability; median molecules; multiobjective optimisation; pareto ranking; similar-property principle
Ask authors/readers for more resources
In this paper an application is presented of the median molecule workflow to the de novo design of novel molecular entities with a property profile of interest. Median molecules are structures that are optimised to be similar to a set of existing molecules of interest as an approach for lead exploration and hopping. An overview of this workflow is provided together with an example of an instance using the similarity to camphor and menthol as objectives. The methodology of the experiments is defined and the workflow is applied to designing novel molecules for two physical property datasets: mean molecular polarisability and aqueous solubility. This paper concludes with a discussion of the characteristics of this method.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available