BCL::MolAlign Server
BCL::MolAlign performs property-based small molecule alignment. Alignment is supported at three levels: (1) Rigid alignment - a single conformation of one molecule is aligned to a single conformation of another molecule; (2) Semi-flexible alignment - the conformation of one molecule is optimized to align to a single conformation of another molecule; and (3) Fully-flexible alignment - the conformations of two molecules are simultaneously optimized to align to one another. BCL::MolAlign accommodates ligand flexibility through a combination of pre-generated conformers from BCL::Conf and on-the-fly bond rotation. BCL::MolAlign converges on alignment poses by overlaying nearby substructures of the molecules through a multi-tiered Monte Carlo Metropolis sampling algorithm.
Files are limited to 4MB in size; if you are a Meiler-Lab member, please login to upload files up to 16MB
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