Improved Evolutionary Hybrids for Flexible Ligand Docking in Autodock
Conference
·
OSTI ID:3301
In this paper we evaluate the design of the hybrid evolutionary algorithms (EAs) that are currently used to perform flexible ligand binding in the Autodock docking software. Hybrid EAs incorporate specialized operators that exploit domain-specific features to accelerate an EA's search. We consider hybrid EAs that use an integrated local search operator to reline individuals within each iteration of the search. We evaluate several factors that impact the efficacy of a hybrid EA, and we propose new hybrid EAs that provide more robust convergence to low-energy docking configurations than the methods currently available in Autodock.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 3301
- Report Number(s):
- SAND99-0225C; ON: DE00003301
- Resource Relation:
- Conference: International Conference Optimization in Computational Chemistry and Molecular Biology; Princeton, NJ; 05/07-09-1999
- Country of Publication:
- United States
- Language:
- English
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