gnina:分子对接的深度学习框架
gnina（发音为NEE-na）是一个分子对接程序，具有使用卷积神经网络对配体进行评分和优化的综合支持。 这是的叉子，是的叉子。
帮助
请。 提供一个示例Colab笔记本，其中显示了如何使用gnina。
引文
如果您发现gnina有用，请引用我们的论文：
GNINA 1.0：分子对接与深度学习（主要应用引用） 阿McNutt，P Francoeur，R Aggarwal，T Masuda，R Meli，M Ragoza，J Sunseri，DR Koes。 ChemRxiv，2021年
卷积神经网络的蛋白质配体评分（主要方法引用） M Ragoza，J Hochuli，E Idrobo，J Sunseri，DR Koes。 J.化学。 Inf。 模型，2017
基于原子网格的卷积神经网络的配体姿态优化M Ragoza，L Turner和DR Koes。 分子与材料的机器学习NIP
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资源详情
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