Generating hypotheses about molecular structure-activity relationships (SARs) by solving an optimization problem.
Junshui MaChristopher TongAndy LiawRobert P. SheridanJohn SzumiloskiVladimir SvetnikPublished in: Stat. Anal. Data Min. (2009)
Keyphrases
- molecular structure
- nonlinear programming
- combinatorial optimization
- discrete optimization
- optimization algorithm
- global optimization
- global optimization problems
- optimization problems
- optimization method
- quadratic programming
- multiple objectives
- solving problems
- optimal solution
- databases
- database
- causal relationships
- optimization process
- public health
- human activities
- automatically generating
- case study
- activity theory
- quadratic program
- multiple hypotheses
- information systems