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The application of the graph‐theoretical method in the QSAR scheme: Possibilities and limits
Author(s) -
Romanowska Krystyna
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560430202
Subject(s) - quantitative structure–activity relationship , similarity (geometry) , graph , molecular descriptor , molecular graph , computational chemistry , correlation , measure (data warehouse) , topology (electrical circuits) , statistical physics , mathematics , biological system , computer science , data mining , chemistry , theoretical computer science , physics , artificial intelligence , combinatorics , machine learning , biology , geometry , image (mathematics)
The correlation between topological features of molecular structure and physicochemical as well as biological properties of molecules were examined for some sets of compounds, using graph–theoretical desciptions. It was found that the topological similarity plays a role in the determination of molecular properties for almost all compound sets studied. As a conclusion, one can presume that the less elaborated and complicated similarity measure based on the graphtheoretical description is sufficient in the case of distinct structure–property dependence.