Simanek, Eric E and Enciso, Alan E and Pavan, Giovanni Maria (2013) Computational design principles for the discovery of bioactive dendrimers:s-triazines and other examples. Expert opinion on drug discovery, 8 (9). pp. 1057-1069. ISSN 1746-0441
Full text not available from this repository.Abstract
INTRODUCTION: Chemistry yields dendrimers of many classes and compositions. Translating this synthetic success to bioactivity is significantly aided by the use of computational modeling and our knowledge of the three-dimensional shapes of these macromolecules. AREAS COVERED: This review discusses the lessons learned during the investigations of [s]-triazine dendrimers. Specifically, the article focuses on the evolving role that computational models have taken in the exploration of these macromolecules. These lessons, furthermore, can be generalized across many dendrimer classes. EXPERT OPINION: Computational models and the resulting structural data from molecular dynamics simulations provide insights into: shape, solvent penetration, shielding of biolabile linkers, and the density of hydrophobic patches. These models have evolved from artistic representations, through bases for rationalization, to hypothesis-generating tools that drive synthesis. With further advances expected in both software and hardware the answer to the question, 'What does a specific dendrimer look like in solution?' is becoming increasingly clear. Moreover, the authors believe that answer to this question lies at the heart of the design of bioactive dendrimers.
| Item Type: | Scientific journal article, Newspaper article or Magazine article |
|---|---|
| Subjects: | Physical sciences > Chemistry > Physical chemistry |
| Depositing User: | Giovanni Maria Pavan |
| Date Deposited: | 23 Aug 2016 06:19 |
| Last Modified: | 23 Aug 2016 06:19 |
| URI: | http://repository.supsi.ch/id/eprint/7644 |
Actions (login required)
 |
View Item |