A New Integer Linear Programming Formulation to the Inverse QSAR/QSPR for Acyclic Chemical Compounds Using Skeleton Trees.
Fan ZhangJianshen ZhuRachaya ChiewvanichakornAleksandar ShurbevskiHiroshi NagamochiTatsuya AkutsuPublished in: IEA/AIE (2020)
Keyphrases
- chemical compounds
- drug discovery
- integer linear programming formulation
- quadratic assignment problem
- early stage
- decision trees
- tree structure
- np hard
- lower bound
- np complete
- biological systems
- structural features
- binary images
- data mining
- nearest neighbor
- data mining tools
- discovery process
- evolutionary algorithm
- subgraph isomorphism
- tabu search
- machine learning