Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations.
Benoit BaillifJason C. ColeIlenia GiangrecoPatrick McCabeAndreas BenderPublished in: J. Cheminformatics (2023)
Keyphrases
- neural network
- neural network ensemble
- fuzzy logic
- pattern recognition
- genetic algorithm
- artificial neural networks
- decision trees
- neural nets
- competitive learning
- building blocks
- feed forward
- ensemble methods
- protein structure
- learning algorithm
- low variance
- low energy
- protein folding
- imbalanced data
- feedforward neural networks
- network architecture
- random forests
- fuzzy systems
- multi layer
- ensemble learning
- associative memory
- neural network model