Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.
Yurii SushkoSergii NovotarskyiRobert KörnerJoachim VogtAhmed AbdelazizIgor V. TetkoPublished in: J. Cheminformatics (2014)
Keyphrases
- optimization process
- quantitative structure activity
- drug design
- optimization method
- three dimensional
- dna computing
- prediction accuracy
- molecular structure
- data driven
- van der waals
- protein function prediction
- molecular dynamics
- optimization model
- candidate solutions
- protein structure prediction
- drug discovery
- prediction model
- regression model
- chemical reactions
- pairwise
- molecular structures
- similarity measure
- neural network