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Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening

2025 · version of record · Peer-reviewed

DOI: 10.1021/acs.jcim.4c01014 Original source

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1 configuration
1 pipeline
1 task
1 dataset
2 evaluations
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Results

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Model or configuration	Metric	Value	Dataset	Evaluation
DiffDock-NMDN	Casf screening success rate (top-fraction cutoff not stated; printed beside EF 1%)	66.7 percent	CASF-2016 blind docked poses	DiffDock-NMDN: Protein–ligand virtual screening
Vina	Casf screening success rate (top-fraction cutoff not stated; printed beside EF 1%)	42.1 percent	CASF-2016 blind docked poses	Vina: Protein–ligand virtual screening

Claims

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DiffDock-NMDN: description: Description End-to-end blind docking and virtual screening protocol: DiffDock samples ligand poses, the normalised mixture density network score selects a pose, and an interaction module estimates binding affinity. (Reviewed profile (2026-09-16): summary at DiffDock-NMDN Blind Docking and Virtual Screening Protocol (paragraph 1); Abstract (paragraph 1); architecture fact at Methods/Ligand Conformation Stability and Solvation Energetics (paragraph 1); Methods/Normalized Mixture Density Network Module/Training Loss for the NMDN Modules (paragraph 2); description text also read at Abstract)
Reported Forward-screening success rate for DiffDock-NMDN: Printed value 66.7 (Table 2, DiffDock-NMDN / NMDN row, success rate (%) column)
Reported Forward-screening success rate for Vina: Printed value 42.1 (Table 2, Vina scoring row, success rate (%) column)

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Evaluations (2)

Evidence

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Evidence table

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18 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-11-02-a7f03c9e55a5
Property and statement	Original source and location	Review and provenance
Artifact retrieved at 2026-09-16T10:41:16.552697+00:00 Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.artifact_retrieved_at` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Artifact SHA-256 194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20 Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.artifact_sha256` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Artifact url https://www.ebi.ac.uk/europepmc/webservices/rest/PMC11815853/fullTextXML Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.artifact_url` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Doi 10.1021/acs.jcim.4c01014 Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.doi` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Missing metadata: licence: reason unextracted Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.missing_metadata.licence.reason` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Publication status peer_reviewed Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.publication_status` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Retrieved at 2026-09-15T23:25:00Z Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.retrieved_at` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Scope decision included Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.scope_decision` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Url https://pmc.ncbi.nlm.nih.gov/articles/PMC11815853/ Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.url` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact
Version version of record Source metadata	Normalized Protein–Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening Original source ↗ No field-specific location recorded Version: version of record Retrieved: 2026-09-16T10:41:16.552697+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.version` Source artifact SHA-256: `194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20` Hash scope: Hash scope not separately documented; inspect source record Inspected artifact

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Release 2026-11-02-a7f03c9e55a5 · Record review: discovered

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Stable ID: nmdn-2025

areas: molecular-interactions
url: https://pmc.ncbi.nlm.nih.gov/articles/PMC11815853/
version: version of record
retrieved at: 2026-09-15T23:25:00Z
doi: 10.1021/acs.jcim.4c01014
publication status: peer_reviewed
year: 2025
artifact sha256: 194b21478aaedd9a7384cabb8b0040ca5b6a4938f4d275627b86a6b787affc20
artifact url: https://www.ebi.ac.uk/europepmc/webservices/rest/PMC11815853/fullTextXML
artifact retrieved at: 2026-09-16T10:41:16.552697+00:00
scope decision: included
missing metadata: licence: reason: unextracted

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What this source contributed

Results

Claims

Models, benchmarks and other records

Configurations (1)

Pipelines (1)

Tasks (1)

Datasets (1)

Evaluations (2)

Evidence

Evidence table

Sources and history