DenovoProfiling: A webserver for <i>de novo</i> generated molecule library profiling.

Liu, Zhihong; Du, Jiewen; Lin, Ziying; Li, Ze; Liu, Bingdong; Cui, Zongbin; Fang, Jiansong; Xie, Liwei

DenovoProfiling: A webserver for de novo generated molecule library profiling.

Liu, Zhihong; Du, Jiewen; Lin, Ziying; Li, Ze; Liu, Bingdong; Cui, Zongbin; Fang, Jiansong; Xie, Liwei.

Affiliation

Liu Z; School of Public Health, Xinxiang Medical University, Xinxiang, China.
Du J; Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, State Key Laboratory of Applied Microbiology Southern China, Institute of Microbiology, Guangdong Academy of Sciences, Guangzhou 510070, China.
Lin Z; Beijing Jingpai Technology Co., Ltd., 1500-1, Hailong Building Z-Park, Beijing 100090, China.
Li Z; Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, State Key Laboratory of Applied Microbiology Southern China, Institute of Microbiology, Guangdong Academy of Sciences, Guangzhou 510070, China.
Liu B; School of Public Health, Xinxiang Medical University, Xinxiang, China.
Cui Z; Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, State Key Laboratory of Applied Microbiology Southern China, Institute of Microbiology, Guangdong Academy of Sciences, Guangzhou 510070, China.
Fang J; Guangdong Provincial Key Laboratory of Microbial Culture Collection and Application, State Key Laboratory of Applied Microbiology Southern China, Institute of Microbiology, Guangdong Academy of Sciences, Guangzhou 510070, China.
Xie L; Science and Technology Innovation Center, Guangzhou University of Chinese Medicine, Guangzhou, China.

Comput Struct Biotechnol J ; 20: 4082-4097, 2022.

Article in En | MEDLINE | ID: mdl-36016718

Key words

DDR1, Discovered potent discoidin domain receptor 1; De novo drug design; De novo molecule library; Deep learning; FBDD, Fragment-based drug design; FDR, False discovery rate; GAN, Generative adversarial networks; HTS, High throughput screening; LSTM, Long short-term memory; Library profiling; PCA, Principal components analysis; RNN, Recurrent neural networks; SCA, Scaffold-based classification approach; VAE, Variational autoencoders

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Comput Struct Biotechnol J Year: 2022 Document type: Article Affiliation country: China Country of publication: Netherlands

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