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QSAR: New Functionality

COMSIA: a New QSAR Feature

SYBYL 6.5.1 introduced CoMSIA (Comparative Molecular Similarity Indices Analysis), a method for comparing molecular structures among a group of structures brought into a common alignment. It was developed by Drs. Gerhard Klebe, Ute Abraham, and Thomas Mietzner while at BASF Ludwigshafen, Germany. This technique is most commonly used in drug discovery to find the common features that are important in binding to the biologically relevant receptor.

CoMSIA is an extension of the CoMFA (Comparative Molecular Field Analysis) methodology. Both are forms of QSAR (Quantitative Structure Analysis Relationships), and both are based on the assumption that changes in binding affinities of ligands are related to changes in molecular properties, represented by fields. They differ only in the implementation of the fields. The CoMSIA field types are: steric, electrostatic, hydrophobic, hydrogen bond donors, and hydrogen bond acceptors.