MDL's Enhanced Stereochemical Representation
This white paper provides a detailed explanation of the new stereochemical capabilities and how they can be used to best advantage.Abstract
Applied synthetic chemistry has been placing increasing emphasis in recent years on stereochemistry. In the pharmaceutical industry, for example, there is a marked trend toward creating molecules with specifically known stereochemistry, while working with molecules with larger numbers of stereogenic centers. These trends demand a corresponding increase in the capability of informatics tools used to store, search and retrieve molecules and reactions.
During the development of a drug candidate many samples will be produced with increasing knowledge about the configuration of the stereogenic centers within the common structure. There is a need to register the structural information associated with each sample, accurately and precisely, and to be able to retrieve related structures with their related property data.
MDL is pleased to announce a significant upgrade in our stereochemistry representation to address customer requirements. This white paper provides a detailed explanation of the new capabilities and how they can be used to best advantage.
Non-stereoselective reduction produces a sample that is a mixture of the two possible diastereomers.
To read the complete white paper, click the Download Document link near the top of the this article.