Identification and rationalization of non-standard interactions presents many challenges during optimization of lead drug candidates. The typical approach of using SMARTS patterns to handle CH...O interactions is impractical as it requires a large set of patterns. An additional degree of difficulty is introduced when considering moities such as halogen bonds, proton-p interactions, sulfur-aromatic and the like.  In order to address these challenges, Extended H�ckel Theory is used to handle and account for the fundamentals of electron-withdrawal effects in relation to non-standard and  hydrogen bond interactions.

Rationalization and visualization of non-bonded interactions using Extended H�ckel Theory

247th National Meeting (2014)

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