AI-based-QSAR-for-Alzheimers-disease

[uneven2307]

How should i use this model to evaluate active or inactive molecules using smiles?

[shaimaaK]

Input

Establishing the ML/DL model input using SMILES of the targeted protein. SMILES can be expressed as a list of descriptors (in my study, I chose Lipinski Descriptors).

Output

The activity level is measured via the pIC50 value.

You can use this project as the following:

• Methodology on utilizing AI in predicting how effective (active/inactive) a protein is on a specific diseases
• Benchmark your trained model performance on the problem using the same dataset
• Explore regression-based machine learning process: preprocessing, training, evaluation, and its different evaluation metrics
• Practice example of using modern approaches to ML such as extracting dataset from APIs, statistical analysis and EDA, selection of optimal ML model by benchmarking several regression-based ML (using LazyRegressor), grid search, and cross-validation