期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (7)
Classical protein force fields were reported with too weak protein-water interactions relative to protein-protein interactions, leading to more compac......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (3)
Autodock and its various variants are widely utilized docking approaches, which adopt optimization methods as search algorithms for flexible ligand do......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (7)
Liquid-liquid extraction (LLE) is an important technique to separate aromatics from aliphatics since these compounds have very similar boiling points ......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (7)
De novo molecule design through the molecular generative model has gained increasing attention in recent years. Here, a novel generative model was pro......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (5)
Identification of drug-pathway associations plays an important role in pathway-based drug repurposing. However, it is time-consuming and costly to unc......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (4)
Mutations yield significant effect on the structural flexibility of two switch domains, SW1 and SW2, in K-Ras, which is considered as an important tar......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (8)
The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a ......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (7)
Indolactam V, a known biosynthetic precursor of indolactam alkaloids, is the main pharmacophore of this family and exhibits potential protein kinase C......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (5)
As an important biomarker in organisms, miRNA is closely related to various small molecules and diseases. Research on small molecule-miRNA-cancer asso......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (4)
gamma-Aminobutyric acid type-A receptors (GABA(A)Rs) play a critical role in neural transmission by mediating the inhibitory neural firing and are the......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (8)
The endeavors to pursue a robust multitask model to resolve intertask correlations have lasted for many years. A multitask deep neural network, as the......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (8)
The drug diffusion issue in microneedles is the focus of its medical application. It will not only affect the distribution of drugs in the needle body......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (5)
Enzyme activity is affected by amino acid mutations, particularly mutations near the active site. Increasing evidence has shown that distal mutations ......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (5)
Human cytochrome P450 3A4 (CYP3A4) is responsible for the metabolism of similar to 50% clinically used drugs. Midazolam (MDZ) is a commonly used sedat......
期刊： JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (8)
Mitochondrial uncoupling protein 2 (UCP2) is distributed in tumor cells with a link to the support of systemic metabolic deregulation, and the downreg......
