Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method [0.03%]
利用灰狼优化方法在超大规模虚拟筛选中考虑受体柔性
Christoph Gorgulla,Konstantin Fackeldey,Gerhard Wagner et al.
Christoph Gorgulla et al.
Structure-based virtual screening approaches have the ability to dramatically reduce the time and costs associated to the discovery of new drug candidates. Studies have shown that the true hit rate of virtual screenings improves with the sc...
In Situ Visualization for 3D Agent-Based Vocal Fold Inflammation and Repair Simulation [0.03%]
基于三维智能体的声带炎性反应与修复仿真现地可视化技术
Nuttiiya Seekhao,Joseph JaJa,Luc Mongeau et al.
Nuttiiya Seekhao et al.
A fast and insightful visualization is essential in modeling biological system behaviors and understanding underlying inter-cellular mechanisms. High fidelity models produce billions of data points per time step, making in situ visualizatio...