Computational Pharmaceutical Chemistry – Novel Technologies for Lead Optimization and the Prediction of ADMET Properties
DOI:
https://doi.org/10.2533/000942906777675128Keywords:
Computer-aided drug discovery, Flexible docking, Multidimensional qsar, Prediction of binding affinities, Simulation of induced fitAbstract
The prediction of affinities of ligands binding to a target protein represents a major challenge in modern computer-aided drug design. To contribute towards this goal, we have developed a new technology to identify feasible binding modes of protein-bound, biomedically interesting molecules and to compute their binding affinity using multidimensional quantitative structure-activity relationships (QSAR). In our approach, the flexibility of the protein is explicitly simulated. Applications of the underlying technology to G protein-coupled receptors, nuclear receptors and cytochrome P450 show the ability of this approach to predict the binding affinity of diverse sets of ligands to a common protein, and suggest its potential to predict adverse or toxic effects of drugs and chemicals in silico.Downloads
Published
2006-02-23
Issue
Section
Scientific Articles
License
Copyright (c) 2006 Swiss Chemical Society
![Creative Commons License](http://i.creativecommons.org/l/by-nc/4.0/88x31.png)
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
How to Cite
[1]
M. A. Lill, Chimia 2006, 60, 33, DOI: 10.2533/000942906777675128.