One of CombiGlide's strengths is the ability to incorporate synthetic feasibility into combinatorial design by using actual reagents (obtained from available-chemical files or corporate databases) as the basis for specifying the side chains to be sampled at the various positions on the core. This is useful for studies where the intent is to synthesize and test the combinatorial library selected by CombiGlide.

CombiGlide can also be used to gain insight into the characteristics of the receptor by observing which functional groups, at which positions on a core, result in strong binding. This can be useful even if there is no intent to synthesize the selected library.

The CombiGlide Diverse Side-chain Collection contains a collection of representative functional groups commonly found in pharmaceuticals with linkers of variable length. All reasonable ionization and tautomeric states for the side chains are included. When used with CombiGlide, this collection will allow the user to effectively explore an active site and to identify types of functional groups that are likely to interact with the binding site in an energetically favorable manner.

Version 1.1 of the Collection contains diverse collections containing 817 and 146 reagents. The latter is a subset of the former, for use when coarser sampling is desired.

A script ("lib_subset") to create a user-specified subset of the collection and prepare it for use with CombiGlide is also provided.

CombiGlide Diverse Side-chain Collection, v. 1.1

[Download]     [View Readme.txt]