The journey of a cheminformatics scientist
Building machine learning models for ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions puts you on the front lines of drug discovery. It’s exciting work—pushing the boundaries of what’s possible, using algorithms to predict how molecules behave in the body. But the part they don’t tell you? The real battle isn’t in designing models or…
Today’s tutorial is on applying Principal Component Analysis (PCA, a popular feature extraction technique) on your chemical datasets and visualizing them in 3D scatter plots. Quick Introduction on PCA! The following short description gives a good idea of what PCA is if you aren’t familiar with it. Principal Component Analysis (PCA) is a linear dimensionality reduction technique…