| EPSRC Reference: |
GR/N20638/01 |
| Title: |
MOLECULAR SURFACE AREA MEASURES OF POLARITY AND HYDROGEN BONDING FOR QSAR |
| Principal Investigator: |
Platts, Dr JA |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Chemistry |
| Organisation: |
Cardiff University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 October 2000 |
Ends: |
30 September 2003 |
Value (£): |
62,977
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
| Chemicals |
Environment |
| Pharmaceuticals and Biotechnology |
No relevance to Underpinning Sectors |
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
New molecular descriptors based on polar surface area measures will be developed and used in the correlation and prediction of solubility and related phenomena. Four such descriptors will be required, one each for hydrogen bond donor and acceptor abilities, general electrostatic interactions, and overall molecular size. These descriptors will consist of the molecular surface area exposed for possible interaction with the environment, weighted by fragmental interaction strengths as found from experiment. Once these fragment values have been defined, models of important solvation and biological transport properties will be developed using the resulting descriptors. Initially, simple linear regression will be used, though other methods such as PLS will also be explored. This method will rely on accurate 3D structures being available: accordingly, several methods for generating such structures (MM, semi-empirical, ab initio, DFT) will be appraised for their ability to reproduce observed solvation properties. The effects of conformational changes and intramolecular interactions on the descriptors will also be investigated. Particular attention will be paid to coordinated, macrocyclic and cage compounds for which traditional methods fail.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
http://www.cf.ac.uk |