Abstract
Aim: To introduce the available softwares used to calculate the lipid/ water partition coefficients of compounds and to compare the estimation accuracy. Methods: Based on the molecular structures selected, the values of log P were calculated using softwares CLOGP, Pallas, ACD/LogP and Molinspiration, and the estimation accuracy was assessed one by one. Results: The four softwares could accurately calculate the values of log P. Conclusion: Application of these softwares in the calculation of log P values of compounds facilitates computer-aided drug design.
| Original language | English |
|---|---|
| Pages (from-to) | 178-182 |
| Number of pages | 5 |
| Journal | Journal of China Pharmaceutical University |
| Volume | 39 |
| Issue number | 2 |
| State | Published - Apr 2008 |
| Externally published | Yes |
Keywords
- ACD/LogP
- CLOGP
- Computer-aided drug design
- Lipid/water partition coefficient
- Molecular structure
- Molinspiration
- Pallas
- QSAR