Chemistry structural alerts

Blagg, J. (2010) Structural alerts for toxicity, in Burger s Medicinal Chemistry, Drug Discovery and Development, Discovery of Lead Molecules, vol. 2, 7th edn... 

Blagg, J. Structural Alerts For Toxicity. In Burger s Medicinal Chemistry, Drug Discovery, and Development, Seventh Edition-, Abraham, D. J. Rotella, D. P., Eds. Wiley Hoboken, NJ, 2010 pp 301-334. 

Stepan AF, Walker DP, Bauman J, Price DA, Baillie TA, Kalgutkar AS, Aleo MD (2011) Structural alert/reactive metabohte concept as apphed in medicinal chemistry to mitigate the risk of idiosyncratic drug toxicity a perspective based on the critical examination of trends in the top 200 drugs marketed in the United States. Chem Res Toxicol 24, 1345-410. 

Chemistry-Linked-to-Toxicity Structural Alerts and Mechanistic Domains... 

Web in the life of the medicinal chemist. One may see the development of alerting services for the primary medicinal chemistry journals. The Web-based information search process could be replaced by a much more structured one based on metadata, derived by automated processing of the original full-text article. To discover new and potentially interesting articles, the user subscribes to the RSS feeds of relevant publishers and can simply search the latest items that appear automatically for keywords of interest. The article download is still necessary, but it may be possible for the client software to automatically invoke bibliographic tools to store the found references. Another application of the Chemical Semantic Web may be as alerting services for new additions to chemical databases where users get alerts for the new additions of structures or reactions. 

The rise of density functional theory (DPT) to the prominence and popularity it enjoys today was hardly anticipated by computational chemists 40 or even 30 years ago. As recently as 1983, when DPT was but a footnote in quantum chemistry textbooks, Robert Parr was writing a review to alert the physical chemistry community to the promise and the charm of the density functional theory of electronic structure of atoms and molecules [1]. Two decades later, DPT is a household tool for computing everything from atoms to biopolymers. How did this extraordinary reversal of fortunes come about ... 

Even without consulting the numerical entries of the E(2) table, an alert chemistry student will generally look first for antibonds in the vicinal anfr-positions around each lone pair (or other strong donor NBO) as principal sites for resonance delocalizations, based on general considerations discussed above. In order to go beyond the elementary Lewis structure picture, the first step is to identify details (occupancy, shape, and location) of the important valence antibonds. 

---