at Google ScholarTitle data
Stiel, André C. ; Nellen, Mehdi ; Höcker, Birte:
PocketOptimizer and the Design of Ligand Binding Sites.
In: Stoddard, Barry L.
(ed.):
Computational Design of Ligand Binding Proteins. -
New York
: Humana Press
,
2016
. - pp. 63-75
. - (Methods in Molecular Biology
; 1414
)
(Springer protocols)
ISBN 978-1-4939-3569-7
DOI: https://doi.org/10.1007/978-1-4939-3569-7_5
Abstract in another language
PocketOptimizer is a computational method to design protein binding pockets that has been recently developed. Starting from a protein structure an existing small molecule binding pocket is optimized for the recognition of a new ligand. The modular program predicts mutations that will improve the affinity of a target small molecule to the protein of interest using a receptor-ligand scoring function to estimate the binding free energy. PocketOptimizer has been tested in a comprehensive benchmark and predicted mutations have also been used in experimental tests. In this chapter, we will provide general recommendations for usage as well as an in-depth description of all individual PocketOptimizer modules.
Further data
| Item Type: | Article in a book |
|---|---|
| Refereed: | Yes |
| Institutions of the University: | Faculties > Faculty of Biology, Chemistry and Earth Sciences Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Biochemistry Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Biochemistry > Chair Biochemistry - Univ.-Prof. Dr. Birte Höcker Faculties |
| Result of work at the UBT: | No |
| DDC Subjects: | 500 Science 500 Science > 540 Chemistry |
| Date Deposited: | 02 Jun 2017 05:52 |
| Last Modified: | 02 Jun 2017 05:52 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/37237 |