According to a report published last year, the cost of finding a new medicine is a whopping $2.5 billion, which is up from $1.8 billion in 2010. A popular drug discovery methodology is to use virtual screening where computer programs are used to find a suitable compound that reacts in a way that is desired as chemicals have therapeutic properties. Combing through a large database of chemicals is a daunting task. There is a challenge of massive dimensionality when it comes to analysing structures in drug design, and this is where machine learning comes into the picture.

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