Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach.
Martin S. EnglerBertrand CaronLourens VeenDaan P. GeerkeAlan E. MarkGunnar W. KlauPublished in: Algorithms Mol. Biol. (2019)
Keyphrases
- ligand docking
- chemical compounds
- pharmaceutical industry
- semi automated
- virtual screening
- fully automated
- optimal solution
- knapsack problem
- dynamic programming
- upper bound
- data sets
- machine learning
- case study
- search engine
- partial information
- drug discovery
- genetic algorithm
- chemical reactions
- data mining
- neural network