Assessing Bioisosteres Conformational Aspects

Mogul search - Torsiori antf e 02 C9 ce N1 Value in quay 161 afcs  

Mogul search - Torsion angle - C1 C2 C4 N1 Value in query 1M 224 j 

In assessing potential isosteres, it is important that functional group replacements give rise to broadly similar conformations, and the CSD System and Mogul are rich 

This type of CSD conformational survey is quick and easy to perform and provides valuable information to enable the medicinal chemist to make informed judgments in selecting isosteric replacements. Structure-based contributions to these judgments from the CSD are enhanced when conformational information is combined with comparative information about the types of intermolecular interactions formed by possible isosteres, as discussed in the next section and exemplified in Section 5.8. 

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