Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification.
John W. RaymondIan A. WatsonAbdelaziz MahouiPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- molecular structure
- optimization algorithm
- information retrieval
- qualitative and quantitative
- quantitative and qualitative
- machine learning
- information systems
- feature selection
- active learning
- relevance feedback
- web search
- real time
- test collection
- optimization method
- global optimization
- optimization process
- joint optimization
- discrete optimization
- data sets