# Virtual Screening on DUD-E 10 diverse targets

Source: [Virtual Screening on DUD-E 10 diverse targets](<https://www.sota2.com/research/sota/virtual-screening-on-dud-e-10-diverse-targets>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-04-09T23:38:02.583Z

Evaluation of model performance on Virtual Screening using the DUD-E dataset, specifically focusing on the 10 diverse targets subset, measured by metrics including Mean AUC and Wins.

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

| Scope | Recorded value |
| --- | --- |
| Task | Virtual Screening |
| Dataset (including any stated split) | DUD-E 10 diverse targets |
| Metric | Mean AUC |
| Unit | PERCENT |
| Direction | Higher is better |
| Results loaded | 6 of 6 |
| Coverage | All results currently returned for this benchmark |

Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol.

## Metrics

- [Mean AUC](<https://www.sota2.com/research/sota/virtual-screening-on-dud-e-10-diverse-targets.md?metric=Mean%20AUC>): Higher is better; unit: PERCENT.

- [Wins](<https://www.sota2.com/research/sota/virtual-screening-on-dud-e-10-diverse-targets.md?metric=Wins>): Higher is better; unit: PERCENT.

## Recorded results

| Method | Mean AUC | Result date | Report paper |
| --- | --- | --- | --- |
| 1-NN Tanimoto | 99.1 | Not recorded | 69d7327c7d0172140ec76ac2 |
| Per-target RF | 87.5 | Not recorded | 69d7327c7d0172140ec76ac2 |
| NESTDRUG | 85 | Not recorded | 69d7327c7d0172140ec76ac2 |
| 3D-CNN | 83 | Not recorded | 69d7327c7d0172140ec76ac2 |
| GNN-VS | 82.5 | Not recorded | 69d7327c7d0172140ec76ac2 |
| AtomNet | 81.8 | Not recorded | 69d7327c7d0172140ec76ac2 |

### 1-NN Tanimoto

Mean AUC: 99.1. Result ID: 69d836f547f34ce924bffc17.

[Reporting paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5eda1e209131ce9e5b6f.md>)

Recorded evaluation configuration: {"Type":"No learning","Exploits structural bias":"true"}. This record does not assert independent reproduction.

### Per-target RF

Mean AUC: 87.5. Result ID: 69d836f547f34ce924bffc16.

[Reporting paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

Recorded evaluation configuration: {"Type":"Fingerprint","Trained per-target on ChEMBL":"true"}. This record does not assert independent reproduction.

### NESTDRUG

Mean AUC: 85. Result ID: 69d836f547f34ce924bffc15.

[Reporting paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

Recorded evaluation configuration: {"Type":"GNN+FiLM"}. This record does not assert independent reproduction.

### 3D-CNN

Mean AUC: 83. Result ID: 69d836f547f34ce924bffc14.

[Reporting paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5f0a1e209131ce9e7272.md>)

Recorded evaluation configuration: {"Type":"3D CNN"}. This record does not assert independent reproduction.

### GNN-VS

Mean AUC: 82.5. Result ID: 69d836f547f34ce924bffc13.

[Reporting paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

Recorded evaluation configuration: {"Type":"GNN"}. This record does not assert independent reproduction.

### AtomNet

Mean AUC: 81.8. Result ID: 69d836f547f34ce924bffc12.

[Reporting paper](<https://www.sota2.com/research/paper/69d7327c7d0172140ec76ac2.md>)

[Method origin paper](<https://www.sota2.com/research/paper/68fa5ec31e209131ce9e500b.md>)

Recorded evaluation configuration: {"Type":"3D CNN"}. This record does not assert independent reproduction.

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