MakeQNA

Contact: Alexey Zakharov

Categories: Descriptor calculation

Exposed methods:

Description:

Quantitative Neighbourhoods of Atoms (QNA) descriptors are based on quantities of ionization potential (IP) and electron affinity (EA) of each atom of the molecule. They are calculated as follows:

Pi = Bi-½∑k(exp(-½C))ikBk-½,
Qi = Bi-½∑k(exp(-½C))ikBk-½Ak,
Ai = ½(IPi + EAi), Bi = IPi – EAi,

where IPi is the ionisation potential (the energy required to remove the outermost electron from a neutral gaseous atom), and EAi is the electron affinity (the energy released when an electron is added to a neutral gaseous atom of that element) of atom i.

Recent publication
(1) Filimonov, D.; Lagunin, A.; Poroikov. V. In Proceedings of the 15th European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling; Aki, E.; Yalcin, I., Ed.; CADD&D SOCIETY IN TURKEY: Ankara, 2005; pp 98-99.
(2) Lagunin, A.; Zakharov, A.; Filimonov, D.; Poroikov, V. A new approach to QSAR modelling of acute toxicity. SAR and QSAR in Environmental Research 2007, 18, 285-298.

Type of Descriptor:

Numerical reflecting the interatomic interaction for each atom in a molecule.

Interfaces: Standalone application

Priority: Medium

Development status:

Homepage:

Dependencies:

Technical details

Data: No

Software: Yes

Programming language(s): Delphi

Operating system(s): Windows 98/NT/2000/XP/Vista

Input format: SDfile ISIS V2000 file format

Output format: SDfile ISIS V2000 file format

License: GPL

References

References:
[LAG07] Lagunin, A.; Zakharov, A.; Filimonov, D.; Poroikov, V. A new approach to QSAR modelling of acute toxicity. SAR and QSAR in Environmental Research 2007, 18, 285-298.
[FIL05] Filimonov, D.; Lagunin, A.; Poroikov. V. In Proceedings of the 15th European Symposium on Structure-Activity Relationships (QSAR) and Molecular Modelling; Aki, E.; Yalcin, I., Ed.; CADD&D SOCIETY IN TURKEY: Ankara, 2005; pp 98-99.