CNSMolGen

A Bidirectional Recurrent Neural Networks Based Generative Model for De Novo Central Nervous System Drug Design

Introduction

Central nervous system (CNS) drugs have had a significant impact on human health. In this study, we developed the CNSMolGen model, which uses a bidirectional recurrent neural networks (Bi-RNNs) system for de novo molecular design of CNS drugs by learning from compounds with CNS drug properties.

files

Before training, a virtual environment containing all the necessary packages is created using the provided “environment.yml” file. And all code used for the model is shown in the ‘model’ folder.