A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2020; you can also visit the original URL.
The file type is application/pdf
.
Predicting protein–ligand binding modes for CELPP and GC3: workflows and insight
2019
Journal of Computer-Aided Molecular Design
Drug Design Data Resource (D3R) continues to release valuable benchmarking datasets to promote improvement and development of computational methods for new drug discovery. We have developed several methods for protein-ligand binding mode prediction during the participation in the D3R challenges. In the present study, these methods were integrated, automated, and systematically tested using the large-scale data from Continuous Evaluation of Ligand Pose Prediction (CELPP) and a subset of Grand
doi:10.1007/s10822-019-00185-0
pmid:30689079
pmcid:PMC6494980
fatcat:x2u4af6wuvhdnj2xaufwiwxetm