The de novo design of median molecules within a property range of interest.
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.
Brown
Nathan
N
Avantium Technologies B.V., Amsterdam, The Netherlands.
McKay
Ben
B
Gasteiger
Johann
J
D002164:Camphor / Q000737:chemistry; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D008610:Menthol / Q000737:chemistry; D012985:Software Design; D012995:Solubility
D008610:Menthol; D002164:Camphor