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Additional Supporting Information may be found in the online version of this article.

FilenameFormatSizeDescription
PROT_23173_sm_SuppTab1.pdf28KSupplemental Table SI. Results of binding conformationpredictions using the GlideScores and the XPGlideScores.
PROT_23173_sm_SuppTab2.pdf26KSupplemental Table SII. Interactions in the BindingDB that are similar to the interactions between non-crystallized ligands and proteins in the Astex Diversedataset. Database search is performed with a chemical similarity level of >0.95a and a protein similarity level of >90%b.
PROT_23173_sm_SuppTab3.pdf92KSupplemental Table SIII. Results of reverse docking using the refined Astex Diverse dataset.
PROT_23173_sm_SuppTab4.pdf60KSupplemental Table SIV. The four categories of proteins in the refined Astex Diverse datasetbased on GlideScore rankings. FP: a protein that is predicted as the target of a compound withoutsupporting experimental evidence; TP: a protein that is predicted as the target of a compoundwith experimental evidence. Experimental evidence means co-crystallization or known bindinginformation in the BindingDB database as in Supplemental Table SII.
PROT_23173_sm_SuppTab5.pdf78KSupplemental Table SV. Physicochemical and structural descriptors of ligands and proteins. The first 46descriptors are for ligands and the remaining 9 descriptors are for proteins.
PROT_23173_sm_SuppTab6.pdf62KSupplemental Table SVI. Results of reverse docking using the external test dataset.
PROT_23173_sm_SuppTab7.pdf44KSupplemental Table SVII. The ligand molecular weight, docking scores, reverse docking results and experimentally reported binding affinity for each of thecomplexes in the refined Astex Diverse dataset.
PROT_23173_sm_SuppTab8.pdf95KSupplemental Table SVIII. Results of reverse docking using the XP refined Astex Diverse dataset.
PROT_23173_sm_SuppTab9.pdf69KSupplemental Table SIX. The categories of proteins in the XP refined Astex Diverse datasetbased on XPEmodelScore rankings. FP: a protein that is predicted as the target of a compoundwithout supporting experimental evidence; TP: a protein that is predicted as the target of acompound with experimental evidence. Experimental evidence means co-crystallization or knownbinding information in the BindingDB database as in Supplemental Table SII.
PROT_23173_sm_SuppTab10.pdf23KSupplemental Table SX. The docking scores and the experimentally reportedbinding affinity values for 18 complexes with Ki.
PROT_23173_sm_SuppTab11.pdf17KSupplemental Table SXI. The 25 complexes with protein-structure quality issues according to their primaryliterature. These complexes can be grouped into four categories. Group I includes 11 proteins having alternateside chain conformations. Group II includes 7 proteins having crystal packing interactions. Group III includes4 structures which are derived from relatively poor electron density maps. Group IV includes 3 structureshaving relative uncertainty in ligand poses because of poor fitting to density maps or errors in preparation.
PROT_23173_sm_SuppTab12.pdf14KSupplemental Table SXII. Reverse docking results for complexes with protein-structure quality issues and for other complexes with similar “balance” properties but without protein-structure quality issues. The four groups ofcomplexes with protein-structure quality issues are defined in Supplemental Table SXI.

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