83 lines
3.2 KiB
Markdown
83 lines
3.2 KiB
Markdown
# qsar
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## Getting started
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[chembl](https://www.ebi.ac.uk/chembl/)
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DOI https://doi.org/10.1016/j.ejmech.2022.114495
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Design, synthesis and activity against drug-resistant bacteria evaluation of C-20, C-23 modified 5-O-mycaminosyltylonolide derivatives
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A类似物：22个活性数据
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B类似物：7个活性数据
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C类似物：47个活性数据
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检索条件：Structure2D_A1.mol 85% 以上相似度
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检索结果：A_85.csv
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## env
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[unimol install](https://unimol.readthedocs.io/en/latest/installation.html#install)
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```shell
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python -m pip install --upgrade pip
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pip config set global.index-url https://mirrors.tuna.tsinghua.edu.cn/pypi/web/simple
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pip install unimol_tools
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pip install huggingface_hub
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```
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## result
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```shell
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(analyse) (base) root@DESK4090:/mnt/c/project/qsar/MIC# python qsar_1D.py
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[1D-QSAR][Linear Regression] MSE:32.3949 R2:0.6525
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Model saved to 1d_qsar_linear_regression_model.pkl
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[1D-QSAR][Stochastic Gradient Descent] MSE:230009980374197965960989638656.0000 R2:-2467672699617844819673481216.0000
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Model saved to 1d_qsar_stochastic_gradient_descent_model.pkl
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[1D-QSAR][K-Nearest Neighbors] MSE:30.2081 R2:0.6759
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Model saved to 1d_qsar_k-nearest_neighbors_model.pkl
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[1D-QSAR][Decision Tree] MSE:27.7150 R2:0.7027
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Model saved to 1d_qsar_decision_tree_model.pkl
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[1D-QSAR][Random Forest] MSE:26.5204 R2:0.7155
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Model saved to 1d_qsar_random_forest_model.pkl
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[1D-QSAR][XGBoost] MSE:27.7147 R2:0.7027
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Model saved to 1d_qsar_xgboost_model.pkl
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[1D-QSAR][Multi-layer Perceptron] MSE:143.3505 R2:-0.5379
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Model saved to 1d_qsar_multi-layer_perceptron_model.pkl
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---
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[2D-QSAR][Linear Regression] MSE:30.1093 R2:0.6770
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Model saved to 2d_qsar_linear_regression_model.pkl
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[2D-QSAR][Stochastic Gradient Descent] MSE:33.7336 R2:0.6381
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Model saved to 2d_qsar_stochastic_gradient_descent_model.pkl
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[2D-QSAR][K-Nearest Neighbors] MSE:48.8179 R2:0.4763
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Model saved to 2d_qsar_k-nearest_neighbors_model.pkl
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[2D-QSAR][Decision Tree] MSE:30.2360 R2:0.6756
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Model saved to 2d_qsar_decision_tree_model.pkl
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[2D-QSAR][Random Forest] MSE:28.7916 R2:0.6911
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Model saved to 2d_qsar_random_forest_model.pkl
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[2D-QSAR][XGBoost] MSE:30.2351 R2:0.6756
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Model saved to 2d_qsar_xgboost_model.pkl
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[2D-QSAR][Multi-layer Perceptron] MSE:30.1715 R2:0.6763
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Model saved to 2d_qsar_multi-layer_perceptron_model.pkl
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---
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[3D-QSAR][Stochastic Gradient Descent] MSE:64.5768 R2:0.3072
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Model saved to 3d_qsar_stochastic_gradient_descent_model.pkl
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[3D-QSAR][K-Nearest Neighbors] MSE:38.6921 R2:0.5849
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Model saved to 3d_qsar_k-nearest_neighbors_model.pkl
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[3D-QSAR][Decision Tree] MSE:30.2360 R2:0.6756
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Model saved to 3d_qsar_decision_tree_model.pkl
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[3D-QSAR][Random Forest] MSE:30.8310 R2:0.6692
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Model saved to 3d_qsar_random_forest_model.pkl
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[3D-QSAR][XGBoost] MSE:30.2362 R2:0.6756
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Model saved to 3d_qsar_xgboost_model.pkl
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[3D-QSAR][Multi-layer Perceptron] MSE:29.9844 R2:0.6783
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Model saved to 3d_qsar_multi-layer_perceptron_model.pkl
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---
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unimol qsar
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{'mse': 59.72037918598548, 'mae': 5.179289798987539, 'pearsonr': 0.638764928149331, 'spearmanr': 0.6006870492749102, 'r2': 0.35928715315601223}
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``` |