Premium
Atomic softness‐based QSAR study of testosterone
Author(s) -
Srivastava H. K.,
Pasha F. A.,
Singh P. P.
Publication year - 2005
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.20506
Subject(s) - quantitative structure–activity relationship , chemistry , quantum chemical , linear regression , atom (system on chip) , correlation coefficient , molecule , computational chemistry , ionization energy , molecular descriptor , ionization , stereochemistry , organic chemistry , mathematics , computer science , statistics , ion , embedded system
Ionization potential of an atom in a molecule, electron affinity of an atom in a molecule, and quantum chemical descriptor atomic softness values E n ‡ ‐ based quantitative structure–activity relationship (QSAR) study of testosterone derivatives have been done with the help of PM3 calculations on WinMOPAC 7.21 software. The 3D modeling and geometry optimization of all the compounds have been done with the help of PCMODEL software. The biological activities of testosterone derivatives have been taken from literature. The predicted values of biological activity with the help of multiple linear regression (MLR) analysis is very close to observed biological activity. The cross‐validation coefficient and correlation coefficient also indicate that the QSAR model is valuable. Regression analysis shows a very good relationship with biological activity and E n ‡ values. With the help of these values, prediction of the biological activity of any unknown compound is possible. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005