一、深度学习在小分子药物研发中的应用
二、深度学习工具
TensorFlow Python https://www.tensorflow.org/
Torch Lua http://torch.ch/
Theano Python http://deeplearning.net/software/theano/
Caffe C++/Python http://caffe.berkeleyvision.org/
DL4J Java https://github.com/deeplearning4j/deeplearning4j
Paddle Python http://paddlepaddle.org/
Keras Python https://keras.io/
CNTK C++/Python https : / /www.mi crosof t .com/en-us/cognitive-toolkit/
MxNet R/Py thon/Julia http://mxnet.io/
AlexNet MATLAB https://www.mathworks.com/products/matlab.html
PyTorch Python http://pytorch.org/
DeepChem Python https://deepchem.io/
参考资料:
Jing Y, Bian Y, Hu Z, et al. Deep Learning for Drug Design: an Artificial Intelligence Paradigm for Drug Discovery in the Big Data Era.[J]. Aaps Journal, 2018, 20(3):58.
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