PROCESS FOR THE INFORMATIVE AND ITERATIVE DESIGN OF A GENE-FAMILY SCREENING LIBRARY

摘要

A method for designing a gene-family screening library includes defining a gene-family source set including source molecules and/or target structures. The source molecules are selected based on activity towards a pre-determined gene-family, while the target structures include target structures of a predetermined gene-family. Members of a class of the structurally-abstract molecule descriptor are generated. Then an active molecule descriptor space that includes these members and is present in a predetermined number of source molecules in the gene-family source set is analyzed for correlation with target structures in order to identify a group of candidate molecules. Library molecules are then selected creating a gene-family screening library with molecules likely to exhibit activity against any designed targets.