Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS
University of Konstanz · Université Libre de Bruxelles
Abstract
In this paper we present two empirical scoring functions, PLANTS(CHEMPLP) and PLANTS(PLP), designed for our docking algorithm PLANTS (Protein-Ligand ANT System), which is based on ant colony optimization (ACO). They are related, regarding their functional form, to parts of already published scoring functions and force fields. The parametrization procedure described here was able to identify several parameter settings showing an excellent performance for the task of pose prediction on two test sets comprising 298 complexes in total. Up to 87% of the complexes of the Astex diverse set and 77% of the CCDC/Astex clean listnc (noncovalently bound complexes of the clean list) could be reproduced with…
Citation impact
- FWCI
- 34.03
- Percentile
- 100%
- References
- 45
Authors
3Topics & keywords
- Ant colony optimization algorithms
- Docking (animal)
- Computer science
- Protein–ligand docking
- Parametrization (atmospheric modeling)
- Artificial intelligence
- Algorithm
- Data mining