期刊： JOURNAL OF CHEMINFORMATICS, 2021; 13 (1)
Target prediction is a crucial step in modern drug discovery. However, existing experimental approaches to target prediction are time-consuming and co......
期刊： JOURNAL OF CHEMINFORMATICS, 2021; 13 (1)
The assessment of protein-ligand interactions is critical at early stage of drug discovery. Computational approaches for efficiently predicting such i......
期刊： JOURNAL OF CHEMINFORMATICS, 2021; 13 (1)
Virtual screening (VS) based on molecular docking has emerged as one of the mainstream technologies of drug discovery due to its low cost and high eff......
期刊： JOURNAL OF CHEMINFORMATICS, 2021; 13 (1)
Protein solubility is significant in producing new soluble proteins that can reduce the cost of biocatalysts or therapeutic agents. Therefore, a compu......
期刊： JOURNAL OF CHEMINFORMATICS, 2021; 13 (1)
Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown t......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Machine translation of chemical nomenclature has considerable application prospect in chemical text data processing between languages. However, rule b......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
In de novo molecular design, recurrent neural networks (RNN) have been shown to be effective methods for sampling and generating novel chemical struct......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Neural Message Passing for graphs is a promising and relatively recent approach for applying Machine Learning to networked data. As molecules can be d......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Breast cancer resistance protein (BCRP/ABCG2), an ATP-binding cassette (ABC) efflux transporter, plays a critical role in multi-drug resistance (MDR) ......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Motivation The spectroscopy of diatomic molecules is an important research area in chemical physics due to its relevance in astrochemistry, combustion......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Molecular generative models trained with small sets of molecules represented as SMILES strings can generate large regions of the chemical space. Unfor......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
With the rise of artificial intelligence (AI) in drug discovery, de novo molecular generation provides new ways to explore chemical space. However, be......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Background The increasing number of organic and inorganic structures promotes the development of the "Big Data" in chemistry and material science, and......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
The specificity of toxicant-target biomolecule interactions lends to the very imbalanced nature of many toxicity datasets, causing poor performance in......
期刊： JOURNAL OF CHEMINFORMATICS, 2020; 12 (1)
Efficient and accurate prediction of molecular properties, such as lipophilicity and solubility, is highly desirable for rational compound design in c......
