Capstone Project: Advanced AI for Drug Discovery

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Overview

Capstone Project: Advanced AI for Drug Discovery is a hands-on, project-driven course designed for advanced learners in AI, bioinformatics, and pharmaceutical research. This capstone serves as the culmination of AI and drug discovery knowledge, challenging participants to apply machine learning and deep learning techniques to real-world biomedical problems. Learners will engage in designing and executing a complete AI pipeline—from data acquisition and preprocessing to molecular modeling, feature engineering, and predictive analytics. Using tools like Python, TensorFlow, and specialized bioinformatics libraries (e.g.,...

Syllabus

Comparing Genome Sequences

In this module, we'll start to get familiar with our dataset by performing some basic EDA and comparing genome sequences. By analyzing the mutations of the COVID-19 virus, we'll be able to identify some common properties of the genome that our drug should look to target.

Principal Component Analysis on Genome Sequences

In this module, we'll continue to work with out genome sequence data - using PCA to identify groups and delicate the most important features. After reducing the number of dimensions in the dataset, we'll be able to use K-means to form clusters and visualize the different areas in 2-D space.

Feature Analysis using K-Means Clustering

In this module, we'll cluster the genome sequences using the K-means algorithm. We'll optimize the number of clusters by comparing silhouette scores across a wide variety of inputs to identify the greatest drop-off. Finally, we'll set ourselves up to using prediction pipelines to predict bit scores and drug therapies in the last module.

Predicting Bit Score to Find Sequence Matches

In this module, we'll test a variety of regressors to see which one performs best in predicting bit scores for each genome sequence. Then, we'll use our chosen model to find the genome equines that are most closely related and trace out a possible subsequence to target with a combative drug.