Configuration

Glide_XP rescoring of Protenix top-ranked poses

Ranks a compound library by Glide extra-precision score computed on the top-ranked Protenix-predicted protein-ligand complex.

2 evaluations · 20 results

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Evaluations and results

2 evaluations · 20 results. Different protocols are not a single leaderboard.

Sorted by AUROC (AUROC, mean over the 16 GPCRrecent targets) (higher is better). The best value in each column is highlighted. Decimals are rounded for display; each value links to the printed value and its source.

Tested configuration	Protocol and dataset	AUROC (AUROC, mean over the 16 GPCRrecent targets)	AUROC (AUROC, mean over the 79 DEKOIS 2.0 targets)	AUROC (AUROC, median over the 16 GPCRrecent targets)	AUROC (AUROC, median over the 79 DEKOIS 2.0 targets)	Bedroc (BEDROC with alpha = 80.5, mean over the 16 GPCRrecent targets)	Bedroc (BEDROC with alpha = 80.5, mean over the 79 DEKOIS 2.0 targets)	Bedroc (BEDROC with alpha = 80.5, median over the 16 GPCRrecent targets)	Bedroc (BEDROC with alpha = 80.5, median over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 0.5% of the ranked library, median over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 0.5% of the ranked library, median over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 1% of the ranked library, mean over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 1% of the ranked library, mean over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 1% of the ranked library, median over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 1% of the ranked library, median over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 5% of the ranked library, mean over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 5% of the ranked library, mean over the 79 DEKOIS 2.0 targets)	Enrichment factor (EF at the top 5% of the ranked library, median over the 16 GPCRrecent targets)	Enrichment factor (EF at the top 5% of the ranked library, median over the 79 DEKOIS 2.0 targets)
Glide_XP rescoring of Protenix top-ranked posesEvaluation	GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3), GPCRrecent, 16 GPCR targets	0.591	Not reported	0.579	Not reported	0.081	Not reported	0.05	Not reported	4.79	Not reported	2.64	Not reported	3.89	Not reported	2.47	Not reported	2.32	Not reported	1.67	Not reported
Glide_XP rescoring of Protenix top-ranked posesEvaluation	DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block), DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	Not reported	0.792	Not reported	0.817	Not reported	0.394	Not reported	0.371	Not reported	14.7	Not reported	13.3	Not reported	12.7	Not reported	11.9	Not reported	7.38	Not reported	7

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Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.792 AUROC (AUROC, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'AUROC' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.817 AUROC (AUROC, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'AUROC' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.394 Bedroc (BEDROC with alpha = 80.5, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'BEDROC (α = 80.5)' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	0.371 Bedroc (BEDROC with alpha = 80.5, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'BEDROC (α = 80.5)' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	14.7 Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'EF0.5%' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	13.3 Enrichment factor (EF at the top 0.5% of the ranked library, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'EF0.5%' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	12.7 Enrichment factor (EF at the top 1% of the ranked library, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'EF1%' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	11.9 Enrichment factor (EF at the top 1% of the ranked library, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'EF1%' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	7.38 Enrichment factor (EF at the top 5% of the ranked library, mean over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'EF5%' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: DEKOIS 2.0 screening by rescoring Protenix-predicted complexes (Shen et al. 2025 Table 2, Protenix block) Dataset: DEKOIS 2.0, 79 targets as scored by Shen et al. 2025	7 Enrichment factor (EF at the top 5% of the ranked library, median over the 79 DEKOIS 2.0 targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2) hitdisc-20261022-protocol-shen-dekois-rescore-protenix Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 2, Protenix block, row 'Glide_XP', column 'EF5%' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.591 AUROC (AUROC, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'AUROC' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.579 AUROC (AUROC, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'AUROC' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.081 Bedroc (BEDROC with alpha = 80.5, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'BEDROC (α = 80.5)' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	0.05 Bedroc (BEDROC with alpha = 80.5, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'BEDROC (α = 80.5)' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	4.79 Enrichment factor (EF at the top 0.5% of the ranked library, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'EF0.5%' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	2.64 Enrichment factor (EF at the top 0.5% of the ranked library, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'EF0.5%' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	3.89 Enrichment factor (EF at the top 1% of the ranked library, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'EF1%' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	2.47 Enrichment factor (EF at the top 1% of the ranked library, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'EF1%' (Med)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	2.32 Enrichment factor (EF at the top 5% of the ranked library, mean over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'EF5%' (Mean)
Configuration: Glide_XP rescoring of Protenix top-ranked poses	Protocol: GPCRrecent screening (16 GPCR targets) (Shen et al. 2025 Table 3) Dataset: GPCRrecent, 16 GPCR targets	1.67 Enrichment factor (EF at the top 5% of the ranked library, median over the 16 GPCRrecent targets) unitless · higher Uncertainty: Not reported by the source: The source prints no interval or spread for this value Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3) hitdisc-20261022-protocol-shen-gpcrrecent-16 Aggregation: Not reported Shen et al. 2025, Chemical Science (Europe PMC full text) · Table 3, row 'Protenix (Glide_XP)', column 'EF5%' (Med)

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Shen et al. 2025, Chemical Science (Europe PMC full text) · Original source · PMC12704515 (Chem Sci, published 2025-12-11)

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Technical metadata and extraction receipts

Stable ID: hitdisc-20261022-config-rescore-glide-xp-on-protenix-poses

areas: molecular-interactions
contexts: research
method types: conventional_pipeline
reported name: Glide_XP
configuration type: paper_evaluation
foundation model eligible: false
review: method: scope-review; automated-source-review; reviewer: claude; reviewer note: Claude review agent, independent of the extraction agent; no human review claimed; date: 2026-10-22; method note: Read the record against the pinned sources and against docs/use-cases.md and docs/record-contract.md.; note: Record checked against the pinned source and the record contract. Transcription checked; not reproduced and not reviewed by a human scientist.; artifact sha256: 11a4cee97057d9e72f9393024d22fdd169e3134f493367eee2f7869facf9ccf8; retrieval url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12704515/fullTextXML; receipt: data/omics/use-case-coverage-hitdisc-20261022/review.json
parameters: Implementation set to default or recommended values; binding pockets defined from the predicted ligand pose
source locator: Methods 'Scoring schemes', 'Glide', 'Gnina', 'RTMScore, PIGNet2, PLANET and IGModel'
selection: Applied to the top-ranked of the five predicted poses, selected by the Protenix ranking score
version: Schrodinger version 2020-4

Related records

configuration of: Glide
system: Glide_XP on Protenix-predicted DEKOIS 2.0 complexes (Shen et al. 2025 Table 2)
system: Protenix (Glide_XP) on GPCRrecent (Shen et al. 2025 Table 3)

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