Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques

•We provide an introduction and description of relevant tools for CAMD.•Important quantitative-structure activity relationships are explained in detail.•Design constraints and structural feasibility constraints are presented.•We discuss the mixture design problem and the product/process design probl...

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Bibliographic Details
Published in:Chemical engineering research & design Vol. 116; pp. 2 - 26
Main Authors: Austin, Nick D., Sahinidis, Nikolaos V., Trahan, Daniel W.
Format: Journal Article
Language:English
Published: Rugby Elsevier B.V 01.12.2016
Elsevier Science Ltd
Subjects:
CAD
Computer aided design
Computer-aided mixture design
Computer-aided molecular design
Formulations
Group contribution
Heuristic methods
Integrated product and process design
Mathematical models
Mathematical programming
Molecular structure
Optimization
Optimization algorithms
Signature descriptors
Studies
Topological indices
Computer-aided molecular design
Computer-aided mixture design
Integrated product and process design
Signature descriptors
Topological indices
Group contribution
ISSN:0263-8762, 1744-3563
Online Access:Get full text
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Summary:•We provide an introduction and description of relevant tools for CAMD.•Important quantitative-structure activity relationships are explained in detail.•Design constraints and structural feasibility constraints are presented.•We discuss the mixture design problem and the product/process design problem.•Solution techniques and applications are also presented. This article provides an introduction to and review of the field of computer-aided molecular design (CAMD). It is intended to be approachable for the absolute beginner as well as useful to the seasoned CAMD practitioner. We begin by discussing various quantitative structure–property relationships (QSPRs) which have been demonstrated to work well with CAMD problems. The methods discussed in this article are (1) group contribution methods, (2) topological indices, and (3) signature descriptors. Next, we present general optimization formulations for various forms of the CAMD problem. Common design constraints are discussed and structural feasibility constraints are provided for the three types of QSPRs addressed. We then detail useful techniques for approaching CAMD optimization problems, including decomposition methods, heuristic approaches, and mathematical programming strategies. Finally, we discuss many applications that have been addressed using CAMD.
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ISSN:0263-8762
1744-3563
DOI:10.1016/j.cherd.2016.10.014