1.11 Reagent Selection

While virtual screening of whole molecules is the most common task for which Filter is used, we recognize that reagent selection for small linear library synthesis or large combinatorial library synthesis is still a necessary task at many pharmaceutical companies. While the remainder of the Filter program either adjusts molecules or eliminates molecules, the "selection" command-line parameter allows a user to specify a specific functional group that is required in each of the molecules. If a user is hoping to identify a set of acyl-halide reagents, they can use the selection parameter to require that each compound have exactly one acyl-halide. In addition they might want to modify the filter to exclude functional groups (such as primary amines) that may be acceptable for typical lead-like molecules, but aren't acceptable for the specific reagent the user has in mind.

				FILTER Database preparation Property calculation

				FILTER Database preparation Property calculation