Generation of Low-Energy 3D Conformations Utilizing a Database of Correlated Torsion Angles

In the quest for biologically active compounds, specific for a particular therapeutic activity, library design plays a crucial role. Whether making large libraries to fill holes in the corporate sample collection or small libraries to elucidate structure activity relationships (SAR), constructing a virtual library first can provide valuable insight to the chemist. Calculated properties allow chemists the opportunity to optimize their library design before engaging in the more time consuming and costly bench top chemistry. Web tools have been developed in an effort to facilitate the collaborative design, enumeration and property calculation of virtual libraries. In addition, an archive of the library’s synthesis route and reagents is produced during the process of construction. This archive is a starting point for tracking the library compounds through the pharmaceutical discovery process. The virtual library is linked by an identifier to the data of the actual compounds as they are added to the sample collection stored in Oracle. Through this link all biological data may be readily accessed as it is generated providing means to quickly generate SAR and direct the design of more focused libraries. The presentation will provide a detailed overview of this process and the enabling Web tools.