A Consistent Scheme for Gradient-Based Optimization of Protein-Ligand Poses.
Florian FlachsenbergAgnes MeyderKai SommerPatrick PennerMatthias RareyPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- drug design
- optimization scheme
- optimization algorithm
- virtual screening
- optimization problems
- drug discovery
- global optimization
- constrained optimization
- protein sequences
- optimization process
- amino acids
- neural network
- protein structure
- high throughput
- optimization method
- evolutionary algorithm
- selection scheme
- protein structure prediction
- protein protein