Virtual Screening Demo This repository contains a virtual screening demo, showcasing the process of feature engineering for molecular descriptors using techniques such as PCA and correlation analysis. Subsequently, various Deep Neural Networks (DNNs) are utilized to build predictive models.
Features:
Feature Engineering: Utilizes techniques like Principal Component Analysis (PCA) and correlation analysis to process molecular descriptors and extract relevant features. Deep Neural Networks: Demonstrates the application of various DNN architectures for modeling and predicting virtual screening outcomes. Feel free to explore the code and documentation to gain insights into the virtual screening process using these advanced techniques.