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A group contribution approach to computer‐aided molecular design
Author(s) -
Gani Rafiqul,
Nielsen Bjarne,
Fredenslund Aage
Publication year - 1991
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690370905
Subject(s) - scope (computer science) , set (abstract data type) , computer aided , group (periodic table) , computer science , computer aided design , engineering drawing , theoretical computer science , engineering , programming language , chemistry , organic chemistry , operating system
A flexible and structured methodology for the computer‐aided molecular design (CAMD) by the group contribution approach is presented. The proposed CAMD algorithm takes the following four steps: 1. preselect groups and target properties; 2. generate only a feasible set of compound structures in an optimal fashion; 3. predict properties for the screening of the set of feasible compound structures; and finally 4. select/design the compound. Since the success of any CAMD algorithm depends to a large extent on its ability to predict/compute the needed properties, the importance of the choice and applicability of these methods is considered along with the computational aspects related to the development of a computer program based on the proposed methodology. Finally, the scope of CAMD technology is highlighted using several practical examples.