Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.
Andreas H. GöllerPublished in: J. Comput. Aided Mol. Des. (2022)
Keyphrases
- drug discovery
- genetic algorithm
- cost effective
- fixed point
- data sets
- chemical compounds
- game theoretic
- long run
- nash equilibria
- preprocessing phase
- phase information
- computer supported
- games with incomplete information
- real time
- learning phase
- training phase
- problem based learning
- game theory
- preprocessing
- case study