共 13 条
- [1] Shape-based virtual screening, docking, and molecular dynamics simulations to identify Mtb-ASADH inhibitors JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2015, 33 (05): : 1082 - 1093
- [3] Screening of novel histone deacetylase 7 inhibitors through molecular docking followed by a combination of molecular dynamics simulations and ligand-based approach JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 37 (15): : 4092 - 4103
- [6] Cryptosporidiosis, a public health challenge: A combined 3D shape-based virtual screening, docking study, and molecular dynamics simulation approach to identify inhibitors with novel scaffolds for the treatment of cryptosporidiosis INDIAN JOURNAL OF BIOCHEMISTRY & BIOPHYSICS, 2022, 59 (03): : 296 - 310
- [7] Identification of potential isoform-selective histone deacetylase inhibitors for cancer therapy: a combined approach of structure-based virtual screening, ADMET prediction and molecular dynamics simulation assay JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2018, 36 (12): : 3231 - 3245
- [8] Identification of CK2 inhibitors with new scaffolds by a hybrid virtual screening approach based on Bayesian model; pharmacophore hypothesis and molecular docking JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2012, 36 : 42 - 47
- [10] Screening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 37 (12): : 3135 - 3149