AI Article Synopsis
- The ant system, initially designed for discrete optimization problems like the traveling salesman problem, has been adapted for continuous optimization in conformational analysis.
- The algorithm's parameters were fine-tuned using undecane (a simple molecule) and imatinib (a drug molecule) as test cases.
- Further testing of the adapted algorithm was conducted on four additional drug-like molecules, vitamin A, and alanine tetrapeptide.
Article Abstract
Originally, the ant system was developed for optimization in discrete search spaces such as the traveling salesman problem. We detail our adaptation of the algorithm to optimization in the continuous search space of conformational analysis. The parameters of the algorithm were tuned using a simple test molecule, undecane, and a drug molecule, imatinib. The algorithm is further tested on four more drug or drug-like molecules, on vitamin A and on alanine tetrapeptide.
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| http://dx.doi.org/10.1002/jcc.20595 | DOI Listing |
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