The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations.
Jeremy JonesRobert D. ClarkMichael S. LawlessDavid W. MillerMarvin WaldmanPublished in: J. Comput. Aided Mol. Des. (2024)
Keyphrases
- drug design
- parameter optimization
- quantitative structure activity
- differential evolution
- drug discovery
- genetic algorithm ga
- genetic algorithm
- protein structure prediction
- artificial intelligence
- parameter settings
- protein protein interactions
- parameter estimation
- hyperparameters
- machine learning
- support vector machine
- optimization algorithm
- real time
- similarity measure
- neural network