Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors.
Pavithra K. BalasubramanianAnand BalupuriHee-Young KangSeung Joo ChoPublished in: BMC Syst. Biol. (2017)
Keyphrases
- molecular dynamics
- free energy
- molecular dynamics simulations
- drug discovery
- scientific data
- high performance computing
- belief propagation
- upper bound
- protein folding
- graphical models
- fluid flow
- active learning
- fixed point
- message passing
- competitive learning
- posterior distribution
- approximate inference
- neural network
- stereo matching
- graph cuts
- three dimensional