Scaffold growing with RNN #RDKit #Pytorch #Chemoinformatics

My favorite molecular generator is REINVENT which is SMILES RNN based generator. Because it is very flexible and easy to modify. And recently same group in Astrazeneca published new version of REINVENT, its title is ‘SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design‘ It seems very exciting for me! Because there are many molecularContinue reading “Scaffold growing with RNN #RDKit #Pytorch #Chemoinformatics”