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

Peter Mathias Harper; Rafiqul Gani

doi:10.1016/S0098-1354(00)00410-5

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

Peter Mathias Harper, Rafiqul Gani

Department of Chemical and Biochemical Engineering

Research output: Contribution to journal › Conference article › Research › peer-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 language	English
Journal	Computers & Chemical Engineering
Volume	24
Issue number	2-7
Pages (from-to)	677-683
ISSN	0098-1354
DOIs	https://doi.org/10.1016/S0098-1354(00)00410-5
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

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10.1016/S0098-1354(00)00410-5

Cite this

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title = "A Multi-Step and Multi-Level Approach for Computer Aided Molecular Design",

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. ",

keywords = "CAMD, knowledge base, solvent selection, substitution, group contribution, property prediction ",

author = "Harper, {Peter Mathias} and Rafiqul Gani",

year = "2001",

month = jul,

day = "15",

doi = "10.1016/S0098-1354(00)00410-5",

language = "English",

volume = "24",

pages = "677--683",

journal = "Computers & Chemical Engineering",

issn = "0098-1354",

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number = "2-7",

note = "7th International Symposium on Process Systems Engineering, PSE-7 ; Conference date: 16-07-2000 Through 21-07-2000",

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T1 - A Multi-Step and Multi-Level Approach for Computer Aided Molecular Design

AU - Harper, Peter Mathias

AU - Gani, Rafiqul

N1 - Conference code: 7

PY - 2001/7/15

Y1 - 2001/7/15

N2 - 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.

AB - 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.

KW - CAMD

KW - knowledge base

KW - solvent selection

KW - substitution

KW - group contribution

KW - property prediction

U2 - 10.1016/S0098-1354(00)00410-5

DO - 10.1016/S0098-1354(00)00410-5

M3 - Conference article

VL - 24

SP - 677

EP - 683

JO - Computers & Chemical Engineering

JF - Computers & Chemical Engineering

SN - 0098-1354

IS - 2-7

T2 - 7th International Symposium on Process Systems Engineering

Y2 - 16 July 2000 through 21 July 2000

ER -

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

Abstract

Conference

Keywords

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