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......