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  • × Journal of Cheminformatic
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 全选  【符合条件的数据共：24条】

1 Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies [期刊论文]

来源：Journal of Cheminformatics , 2019

作者:Gisbert Schneider, Christoph A. Bauer, Andreas H. Göller

关键词:Computational chemistry;Density functional theory;...

使用许可:CC BY

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2 Cheminformatics approach to exploring and modeling trait-associated metabolite profiles [期刊论文]

来源：Journal of Cheminformatics , 2019

作者:Denis Fourches;Melaine A. Kuenemann;Jeremy R. Ash;等

关键词:Metabolomics;Data mining;...

使用许可:CC BY

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3 DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology [期刊论文]

来源：Journal of Cheminformatics , 2021

作者:Xuhan Liu;Gerard J. P. van Westen;Adriaan P. IJzerman;等

关键词:Deep learning;Adenosine receptors;...

使用许可:CC BY

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4 FAIR chemical structures in the Journal of Cheminformatics [期刊论文]

来源：Journal of Cheminformatics , 2021

作者:Emma L. Schymanski, Evan E. Bolton

关键词:Open science;Open access;...

使用许可:CC BY

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5 Exploration and augmentation of pharmacological space via adversarial auto-encoder model for facilitating kinase-centric drug development [期刊论文]

来源：Journal of Cheminformatics , 2021

作者:Xinyu Bai, Yuxin Yin

关键词:Data augmentation;AAE;...

使用许可:CC BY

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6 DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology [期刊论文]

来源：Journal of Cheminformatics , 2021

作者:Xuhan Liu;Gerard J. P. van Westen;Adriaan P. IJzerman;等

关键词:Deep learning;Adenosine receptors;...

使用许可:CC BY

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