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28 积分 2025-10-05 加入
The Rational Design of Selective Benzoxazepin Inhibitors of the α-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326)
2天前
已完结
Identification of natural product as selective PI3Kα inhibitor against NSCLC: multi-ligand pharmacophore modeling, molecular docking, ADME, DFT, and MD simulations
1个月前
已完结
Molecular docking aided machine learning for the identification of potential VEGFR inhibitors against renal cell carcinoma
1个月前
已完结
An integrated approach for novel PTP1B inhibitor screening: combining machine learning models, molecular docking, molecular and dynamics simulations
1个月前
已完结
Multi-stage virtual screening of natural products against p38α mitogen-activated protein kinase: predictive modeling by machine learning, docking study and molecular dynamics simulation
1个月前
已关闭
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation
1个月前
已完结
Identification of BRD4 (BD1) Selective Inhibitors Based on Machine Learning, Molecular Docking and Molecular Dynamics Simulation
1个月前
已完结
Guidance for good practice in the application of machine learning in development of toxicological quantitative structure-activity relationships (QSARs)
2个月前
已关闭
Prediction reliability of QSAR models: an overview of various validation tools
2个月前
已完结
Unveiling G-Protein-Coupled Receptor Conformational Dynamics via Metadynamics Simulations and Markov State Models
2个月前
已完结
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