Cart
Research Article
Designing Molecules with Specific Properties from Intercommunicating Hybrid Systems†
Full Text HTML
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Section:Abstract
The concept that computers can be creative in designing new molecules is now being actively explored. Our work has been aimed at developing an intercommunicating hybrid system using a genetic algorithm and a backpropagation neural network model for solving the general problem of designing molecules with specific properties. A case study dealing with biodegradation modeling is presented. The usefulness of the intercommunicating hybrid systems in QSAR and drug design is emphasized.
Citing Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 2 ACS Journal articles (2 most recent appear below).
A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
Nathan Brown, Ben McKay, François Gilardoni, and Johann GasteigerJournal of Chemical Information and Computer Sciences2004 44 (3), 1079-1087A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules
Nathan Brown, Ben McKay, François Gilardoni, and Johann GasteigerJournal of Chemical Information and Computer Sciences2004 44 (3), 1079-1087In this paper we propose a novel graph-based genetic algorithm for the evolution of novel molecular graphs from a predefined set of elements or molecular fragments with an external objective function. A brief overview of existing genetic algorithm ...
Parametric Sensitivity and Search-Space Characterization Studies of Genetic Algorithms for Computer-Aided Polymer Design
Anantha Sundaram and Venkat VenkatasubramanianJournal of Chemical Information and Computer Sciences1998 38 (6), 1177-1191Parametric Sensitivity and Search-Space Characterization Studies of Genetic Algorithms for Computer-Aided Polymer Design
Anantha Sundaram and Venkat VenkatasubramanianJournal of Chemical Information and Computer Sciences1998 38 (6), 1177-1191Genetic Algorithms (GAs) and evolutionary methods have been demonstrated to be flexible and efficient optimization techniques with potential for locating global optima under general conditions for computer-aided molecular design (CAMD). However, they ...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Published In Issue November 21, 1996
- Received February 22, 1996
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
