Abstract
This short communication presents a generic mathematical programming formulation for Computer-Aided
Molecular Design (CAMD). A given CAMD problem, based on target properties, is formulated as a Mixed
Integer Linear/Non-Linear Program (MILP/MINLP). The mathematical programming model presented here,
which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for
molecular structure representation and property estimation. It is shown that various CAMD problems can be
formulated and solved through this model.
| Original language | English |
|---|---|
| Journal | Computers & Chemical Engineering |
| Volume | 78 |
| Pages (from-to) | 79-84 |
| ISSN | 0098-1354 |
| DOIs | |
| Publication status | Published - 2015 |
Keywords
- Molecular design
- CAMD
- Chemical structure
- Group contribution
- MILP/MINLP