Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics

Article ID	Journal	Published Year	Pages	File Type
6486964	Computational Biology and Chemistry	2018	40 Pages	PDF

Keywords

ppb JMML PTP1B HIA SHP2 SPB GFA Shp1 NPT HBA ADMET Hbd TCPTP ROC SBP AML AUC NVT Hydrophobic Plasma protein binding Genetic Function Approximation Human intestinal absorption absorption, distribution, metabolism, excretion, and toxicity Molecular dynamics BBB Noonan syndrome Molecular dynamic simulation juvenile myelomonocytic leukemia Blood-brain barrier area under roc curve Allosteric inhibitors Hyd Protein tyrosine phosphatase 1B extracellular signal-related kinase receiver operating characteristic hydrogen bond acceptors

Related Topics

Physical Sciences and Engineering Chemical Engineering Bioengineering

Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics

Authors

Wen-Yan Jin, Ying Ma, Wei-Ya Li, Hong-Lian Li, Run-Ling Wang,