Author: Kaifu Gao; Duc Duy Nguyen; Rui Wang; Guo-Wei Wei
Title: Machine intelligence design of 2019-nCoV drugs Document date: 2020_2_4
ID: 1qniriu0_9
Snippet: In the present approach, novel molecules are initially designed at the molecule generator using a three-step procedure. In the first step, the latent space representation of a seed molecule is evaluated for their drug-like properties, such as binding affinities, solubility (logS), partition coefficient, similarity, etc., via pre-trained DNNs. The DNN consists of two hidden layers with 1024 neurons in each layer. In our second step, evaluation res.....
Document: In the present approach, novel molecules are initially designed at the molecule generator using a three-step procedure. In the first step, the latent space representation of a seed molecule is evaluated for their drug-like properties, such as binding affinities, solubility (logS), partition coefficient, similarity, etc., via pre-trained DNNs. The DNN consists of two hidden layers with 1024 neurons in each layer. In our second step, evaluation results ({Å· i (X)} ) are compared with a set of target values ({y i0 }) via a loss function,
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