Dissimilarity-based approaches to compound acquisition.
The concept of molecular diversity has been integrated in drug discovery efforts for many years. Applications of molecular diversity have been used to identify compounds for screening and to select compounds to augment proprietary collections. These early efforts were crude and suffered from a number of faults, but their evolution has, over the years, led to an improvement in the computational procedures used to identify new commercial compounds for acquisition. Although not much has recently been written about modern methods for augmenting compound collections, this activity is still a very relevant and important task to those involved with the development of compound collections. This review focuses on the process and software used to identify compounds deemed worthy of acquisition.
Lajiness
Michael
M
Eli Lilly and Company, 1 Corporate Center, Indianapolis, IN 46285, USA. LajinessMS@Lilly.com
Watson
Ian
I
D002626:Chemistry, Pharmaceutical; D003365:Costs and Cost Analysis; D004353:Drug Evaluation, Preclinical / Q000191:economics* / Q000379:methods*; D012984:Software