Pharmacophore Fingerprints and Similarity Searches

Molecular Field Analysis (MFA)-Based Pharmacophore Information 

The classical CoMFA procedure relies on sterical and electrostatic fields or on spatial interaction energy maps of the potential ligands with standardized hydrophobic or polar probe molecules [56]. In this work, the modified ComPharm approach described in detail elsewhere [25] will be used. Its key differences with respect to classical CoMFA are the following  

A QSAR approach allowed to select relevant ComPharm field descriptors is therefore expected to probe which of the features represented in the reference compound (typically chosen to be a potent inhibitor) must be conserved and which can be altered without 

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