期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 60, 期 6, 页码 2673-2677出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.0c00143
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资金
- Acellera Ltd.
- MINECO [BIO2017-82628-P]
- FEDER
- European Union [823712]
- Industrial Doctorates Plan of the Secretariat of Universities and Research of the Department of Economy and Knowledge of the Generalitat of Catalonia
SkeleDock is a scaffold docking algorithm which uses the structure of a protein-ligand complex as a template to model the binding mode of a chemically similar system. This algorithm was evaluated in the D3R Grand Challenge 4 pose prediction challenge, where it achieved competitive performance. Furthermore, we show that if crystallized fragments of the target ligand are available then SkeleDock can outperform rDock docking software at predicting the binding mode. This Application Note also addresses the capacity of this algorithm to model macrocycles and deal with scaffold hopping. SkeleDock can be accessed at https://playmolecule.org/SkeleDock/.
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