The de novo design of median molecules within a property range of interest

摘要: In this paper an application is presented of the median molecule workflow to de novo design novel molecular entities with a property profile interest. Median molecules are structures that optimised be similar set existing interest as approach for lead exploration and hopping. An overview provided together example instance using similarity camphor menthol objectives. The methodology experiments defined applied designing two physical datasets: mean polarisability aqueous solubility. This concludes discussion characteristics method.