Widely Used and Fast De Novo Drug Design by a Protein Sequence-Based Reinforcement Learning Model

no code implementations • 14 Aug 2022 • YaQin Li, Lingli Li, Yongjin Xu, Yi Yu

In the generative model, one of the reward components, a binding affinity predictor, is based on 1D protein sequence and molecular SMILES.

Drug Discovery Molecular Docking +1

CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling

no code implementations • 7 Sep 2021 • YaQin Li, Yongjin Xu, Yi Yu

Our strategy takes advantages of both convolutional and recurrent neural networks for feature extraction, as well as the data augmentation method.

Data Augmentation Transfer Learning