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All structures and RMSDs used in Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking are provided here. Note that: - Predicted structures and calculated RMSD values are available from 2017 week 5 to 2018 week 28, however several weeks in this interval were excluded from the analysis, as less than three predictions were submitted for any target. - 2017 week 11 is excluded from the analysis as it had ~300 nearly-identical complexes released. - The files contained in this repository are grouped by submitter, but have had comment fields scrubbed of information to preserve the anonymity of external participants. - The settings and software environment of the GLIDE participant were changed during the "live" data collection period, so all GLIDE predictions were regenerated for this paper using Schrodinger suite version 2015-3 and the code at https://github.com/drugdata/d3r_in_house_glide as of commit fb38a3a. - Sporadic automation and infrastructure issues prevented predictions from being generated or evaluation from being run for some targets. Notably, GLIDE predictions in 2018 between weeks 1-9 had a configuration error and did not generate RMSDs. - External participants enrolled in CELPP at different times, were not required to submit predictions each week, and were not required to use the same method throughout the data collection period. D3R is supported by NIH grant U01 GM111528 to REA and MKG. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Wagner, Jeffrey R.; Churas, Christopher P.; Liu, Shuai; Swift, Robert V.; Chiu, Michael; Shao, Chenghua; Crawl, Daniel; Feher, Victoria A.; Burley, Stephen K.; Gilson, Michael K.; Amaro, Rommie E. (2019). Data From: Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking. UC San Diego Library Digital Collections. https://doi.org/10.6075/J0610XPS Jeffrey R. Wagner, Christopher P. Churas, Shuai Liu, Robert V. Swift, Michael Chiu, Chenghua Shao, Victoria A. Feher, Stephen K. Burley, Michael K. Gilson, Rommie E. Amaro (2019) Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking. Structure. https://doi.org/10.1016/j.str.2019.05.012 Jeffrey R. Wagner, Christopher P. Churas, Shuai Liu, Robert V. Swift, Michael Chiu, Chenghua Shao, Victoria A. Feher, Stephen K. Burley, Michael K. Gilson, Rommie E. Amaro (2018) Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking. bioRxiv. https://doi.org/10.1101/469940
Docking Pose prediction Structural biology Computational chemistry Drug design