Abstract
A general multi-step approach for setting up, solving and solution analysis of computer aided molecular design (CAMD) problems is presented. The approach differs from previous work within the field of CAMD since it also addresses the need for a computer aided problem formulation and result analysis. The problem formulation step incorporates a knowledge base for the identification and setup of the design criteria. Candidate compounds are identified using a multi-level generate and test CAMD solution algorithm capable of designing molecules having a high level of molecular detail. A post solution step for result analysis and verification is included in the methodology. (C) 2000 Elsevier Science Ltd. All rights reserved.
| Original language | English |
|---|---|
| Journal | Computers & Chemical Engineering |
| Volume | 24 |
| Issue number | 2-7 |
| Pages (from-to) | 677-683 |
| ISSN | 0098-1354 |
| DOIs | |
| Publication status | Published - 15 Jul 2001 |
| Event | 7th International Symposium on Process Systems Engineering - Keystone, CO, United States Duration: 16 Jul 2000 → 21 Jul 2000 Conference number: 7 |
Conference
| Conference | 7th International Symposium on Process Systems Engineering |
|---|---|
| Number | 7 |
| Country | United States |
| City | Keystone, CO |
| Period | 16/07/2000 → 21/07/2000 |
Keywords
- CAMD
- knowledge base
- solvent selection
- substitution
- group contribution
- property prediction
Cite this
Harper, P. M., & Gani, R. (2001). A Multi-Step and Multi-Level Approach for Computer Aided Molecular Design. Computers & Chemical Engineering, 24(2-7), 677-683. https://doi.org/10.1016/S0098-1354(00)00410-5