In this video, we will be building a machine learning model for a drug discovery dataset (consisting of compounds that can inhibit hepatitis C virus). Particularly, we will calculate molecular fingerprints using the PaDELPy library that are then used for building up a machine learning model using the Scikit-learn library.
PaDELPy is a Python wrapper for the Java-based PaDEL-Descriptor molecular descriptor calculation software. PaDELPy makes using the PaDEL-Descriptor software easy as we no longer have to invoke the bash command from within Python. Instead, we can use functions from PaDELPy as we would for any native Python library.
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#python #bioinformatics #datascience #machinelearning #dataprofessor