DeepFrag is a machine learning model for fragment-based lead optimization. In this repository, you will find code to train the model and code to run inference using a pre-trained model.
Green, H., Koes, D. R., & Durrant, J. D. (2021). DeepFrag: a deep convolutional neural network for fragment-based lead optimization. Chemical Science.
fragment-based, DeepFRAG,
Curator: laiwei.cool@gmail.com