Developing new PI3Kγ inhibitors by combining pharmacophore modeling, molecular dynamic simulation, molecular docking, fragment-based drug design, and virtual screening
Jingyu Zhu, Dan Sun, Xintong Li, Lei Jia, Yanfei Cai, Yun Chen, Jian Jin, Li Yu
Topics & Concepts
PharmacophoreVirtual screeningComputational biologyDocking (animal)PI3K/AKT/mTOR pathwayDrug discoveryMolecular modelMolecular dynamicsSmall moleculeChemistryPharmacologyBiologyBiochemistrySignal transductionMedicineComputational chemistryNursingPI3K/AKT/mTOR signaling in cancerChronic Lymphocytic Leukemia ResearchBiochemical and Molecular Research