> For the complete documentation index, see [llms.txt](https://ersilia.gitbook.io/ersilia-book/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://ersilia.gitbook.io/ersilia-book/chemistry-tools/automated-activity-prediction-models/light-weight-automl-with-lazyqsar.md).

# Light-weight AutoML with LazyQSAR

## Installation

```bash
git clone https://github.com/ersilia-os/lazy-qsar.git
cd lazy-qsar
python -m pip install -e .
```

## Usage

### Get an example

You can find example data in the fantastic [Therapeutic Data Commons](https://tdcommons.ai/) portal.

```python
from tdc.single_pred import Tox
data = Tox(name = 'hERG')
split = data.get_split()
```

Here we are selecting the hERG blockade toxicity dataset. Let's refactor data for convenience.

```python
smiles_train = list(split["train"]["Drug"])
y_train = list(split["train"]["Y"])
smiles_valid = list(split["valid"]["Drug"])
y_valid = list(split["valid"]["Y"])
```

### Build a model

Now we can train (and validate) a model based on Morgan fingerprints.

```python
import lazyqsar as lq

# train
model = lq.MorganBinaryClassifier()
model.fit(smiles_train, y_train)

# validate
from sklearn.metrics import roc_curve, auc
y_hat = model.predict_proba(smiles_valid)[:,1]
fpr, tpr, _ = roc_curve(y_valid, y_hat)
print("AUROC", auc(fpr, tpr))
```

{% hint style="warning" %}
This library is only intended for quick-and-dirty QSAR modeling. For a more complete automated QSAR modeling, please refer to [ZairaChem](https://github.com/ersilia-os/zaira-chem)
{% endhint %}