Premium
Automated conformational analysis: Directed conformational search using the A* algorithm
Author(s) -
Leach Andrew R.,
Prout Keith
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540111012
Subject(s) - algorithm , computer science , heuristic , domain (mathematical analysis) , identification (biology) , artificial intelligence , mathematics , mathematical analysis , botany , biology
A common requirement in conformational analysis is the identification of a molecule's lowest energy conformations. The application of the A* algorithm to this problem is examined. The algorithm uses heuristic information about the problem domain to direct the search and has been implemented in a system for performing automated conformational analysis. The method is detailed and sample results presented. Some limitations of the approach are identified.