Ligand alignment is central to Forge, Cresset’s computational workbench for ligand-based design. Aligning diverse ligands enables the creation of bioactive conformation hypotheses, virtual screening and the transfer of SAR from one series to another. On the other hand alignment of members of a single series gives access to Forge’s extensive range of model building capabilities for understanding SAR and the design of new chemical matter.

This web clip gives an introduction the two principle alignment methods available within Forge – Field based and Substructure based. We discuss the two methods and their relative advantages and give a worked example showing both standard and advanced options.

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