Sourcecode

DeepFRAG

University Of Pittsburgh | 2021

Green; Harrison and Koes; David Ryan and Durrant; Jacob D;

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Description:

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.

Citation:

Green, H., Koes, D. R., & Durrant, J. D. (2021). DeepFrag: a deep convolutional neural network for fragment-based lead optimization. Chemical Science.

Keywords:

, fragment-based,

Curator: laiwei.cool@gmail.com