A Multi-Step and Multi-Level Approach for Computer Aided Molecular Design

Peter Mathias Harper, Rafiqul Gani

Research output: Contribution to journalConference articleResearchpeer-review

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 languageEnglish
JournalComputers & Chemical Engineering
Volume24
Issue number2-7
Pages (from-to)677-683
ISSN0098-1354
DOIs
Publication statusPublished - 15 Jul 2001
Event7th International Symposium on Process Systems Engineering - Keystone, CO, United States
Duration: 16 Jul 200021 Jul 2000
Conference number: 7

Conference

Conference7th International Symposium on Process Systems Engineering
Number7
CountryUnited States
CityKeystone, CO
Period16/07/200021/07/2000

Keywords

  • CAMD
  • knowledge base
  • solvent selection
  • substitution
  • group contribution
  • property prediction

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