简介：

Confort™ is a powerful conformational analysis tool that performs exhaustive yet rapid analysis of drug-sized molecules. It can be used to identify the global minimum energy conformer, all local minima within a user-specified energy range, or a maximally diverse subset of conformers. Confort can be applied to entire molecular structures or to user-specified substructures and is equally adept at searching rings as acyclic rotatable bonds.

Confort is based on a novel algorithm for conformational searching. Rather than examining all combinations of dihedral angles for each rotatable bond (rotor), it examines all combinations of "worthy" dihedral ranges for each rotor. Confort's algorithm guarantees that each of these ranges brackets a single local minimum. At each step of Confort's search process, these ranges are updated and completely explored by energy minimization, making the search truly exhaustive.

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Confort Brochure (617k)

A sampling from a large Confort-generated set of diverse conformers of taxol. This analysis identified conformers within 10kcal of taxol's global minimum and included all 23 acyclic rotatable bonds.

Key Benefits

• Generate diverse conformers for receptor-ligand docking
• Perform 3D database searches starting from multiple conformations
• Produce diverse conformers for improved pharmacophore perception
• Enable multi-confromer methods for 3D-QSAR
• Identify global minimum and low-energy conformations of drug candidates
• Generate diverse conformers for ADME and other physical property predictions