Journal article · Conference paper
A Multi-Step and Multi-Level Approach for Computer Aided Molecular Design
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.
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| Language: | English |
|---|---|
| Year: | 2001 |
| Pages: | 677-683 |
| Proceedings: | 7th International Symposium on Process Systems Engineering |
| ISSN: | 18734375 and 00981354 |
| Types: | Journal article and Conference paper |
| DOI: | 10.1016/S0098-1354(00)00410-5 |
