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Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Matta CF - J Comput Chem (2014)

Bottom Line: Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities.Properties such as "interacting quantum atoms (IQA)" energies which are expressible into an interaction matrix of two body terms (and diagonal one body "self" terms, as IQA energies) can be used in the same manner.The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia, Canada, B3M 2J6; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada, B3H 4J3; Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada, B3H 3C3.

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Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Matta CF - J Comput Chem (2014)

© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4368384&req=5

Bottom Line: Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities.Properties such as "interacting quantum atoms (IQA)" energies which are expressible into an interaction matrix of two body terms (and diagonal one body "self" terms, as IQA energies) can be used in the same manner.The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established.

View Article: PubMed Central - PubMed

Affiliation: Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia, Canada, B3M 2J6; Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada, B3H 4J3; Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada, B3H 3C3.

Show MeSH
Related in: MedlinePlus