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1 Interoperable chemical structure search service [期刊论文]

来源：Journal of Cheminformatics , 2019

作者:Jiří Vondrášek, Jakub Galgonek, Miroslav Kratochvíl

关键词:Substructure search;Small molecule databases;...

使用许可:CC BY

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2 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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3 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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4 Bayesian optimization for conformer generation [期刊论文]

来源：Journal of Cheminformatics , 2019

作者:Lucian Chan, Garrett M. Morris, Geoffrey R. Hutchison

关键词:Bayesian optimization;Gaussian processes;...

使用许可:CC BY

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5 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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6 Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision [期刊论文]

来源：Journal of Cheminformatics , 2021

作者:Didier Rognan, Merveille Eguida

关键词:Binding sites;Similarity;...

使用许可:CC BY

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