# Structure-Conditioned Molecular Design on LIT-PCBA 15 targets

Source: [Structure-Conditioned Molecular Design on LIT-PCBA 15 targets](<https://www.sota2.com/research/sota/structure-conditioned-molecular-design-on-lit-pcba-15-targets>)

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

Data updated: 2026-04-23T08:59:39.614Z

Evaluation of models performing structure-conditioned molecular design tasks on the LIT-PCBA 15 targets subset, assessed using metrics covering affinity probability, predicted pIC50, shape similarity, chemical similarity, and diversity.

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 | Structure-Conditioned Molecular Design |
| Dataset (including any stated split) | LIT-PCBA 15 targets |
| Metric | Affinity Probability |
| Unit | PERCENT |
| Direction | Higher is better |
| Results loaded | 5 of 5 |
| 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

- [Affinity Probability](<https://www.sota2.com/research/sota/structure-conditioned-molecular-design-on-lit-pcba-15-targets.md?metric=Affinity%20Probability>): Higher is better; unit: PERCENT.

- [Predicted pIC50](<https://www.sota2.com/research/sota/structure-conditioned-molecular-design-on-lit-pcba-15-targets.md?metric=Predicted%20pIC50>): Higher is better; unit: SCALAR.

- [Shape Similarity](<https://www.sota2.com/research/sota/structure-conditioned-molecular-design-on-lit-pcba-15-targets.md?metric=Shape%20Similarity>): Higher is better; unit: PERCENT.

- [Chemical Similarity](<https://www.sota2.com/research/sota/structure-conditioned-molecular-design-on-lit-pcba-15-targets.md?metric=Chemical%20Similarity>): Higher is better; unit: PERCENT.

- [Diversity](<https://www.sota2.com/research/sota/structure-conditioned-molecular-design-on-lit-pcba-15-targets.md?metric=Diversity>): Higher is better; unit: PERCENT.

## Recorded results

| Method | Affinity Probability | Result date | Report paper |
| --- | --- | --- | --- |
| MCLM (ligand) | 68 | Not recorded | 69e85bf87d0172140ec812b1 |
| CLIPP-SET (ligand) | 55 | Not recorded | 69e85bf87d0172140ec812b1 |
| Morgan FP | 50 | Not recorded | 69e85bf87d0172140ec812b1 |
| MCLM (pocket) | 46 | Not recorded | 69e85bf87d0172140ec812b1 |
| CLIPP-SET (pocket) | 45 | Not recorded | 69e85bf87d0172140ec812b1 |

### MCLM (ligand)

Affinity Probability: 68. Result ID: 69e9df6c47f34ce924d1303d.

[Reporting paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

Recorded evaluation configuration: {"Method category":"Generative","Conditioning":"ligand"}. This record does not assert independent reproduction.

### CLIPP-SET (ligand)

Affinity Probability: 55. Result ID: 69e9df6c47f34ce924d1303a.

[Reporting paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

Recorded evaluation configuration: {"Method category":"Search","Conditioning":"ligand"}. This record does not assert independent reproduction.

### Morgan FP

Affinity Probability: 50. Result ID: 69e9df6c47f34ce924d1303c.

[Reporting paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

Recorded evaluation configuration: {"Method category":"Search"}. This record does not assert independent reproduction.

### MCLM (pocket)

Affinity Probability: 46. Result ID: 69e9df6c47f34ce924d1303e.

[Reporting paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

Recorded evaluation configuration: {"Method category":"Generative","Conditioning":"pocket"}. This record does not assert independent reproduction.

### CLIPP-SET (pocket)

Affinity Probability: 45. Result ID: 69e9df6c47f34ce924d1303b.

[Reporting paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69e85bf87d0172140ec812b1.md>)

Recorded evaluation configuration: {"Method category":"Search","Conditioning":"pocket"}. This record does not assert independent reproduction.

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