Quadrupole correction for halogen bonding description in virtual screening and molecular docking

Halogen bonding is electrostatic attraction between halogen atoms in an organic molecule and Lewis bases. It is important to consider halogen bonding during molecular docking and virtual screening, in particular, at early stages of drug development. A new scoring function AutoDock-XB, which takes in...

Full description

Saved in:
Bibliographic Details
Published inDoklady. Chemistry Vol. 471; no. 1; pp. 338 - 342
Main Authors Titov, O. I., Shulga, D. A., Palyulin, V. A., Zefirov, N. S.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.11.2016
Springer Nature B.V
Subjects
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Industrial Chemistry/Chemical Engineering
Molecular docking
Organic chemistry
Online AccessGet full text

Cover

More Information
Summary:Halogen bonding is electrostatic attraction between halogen atoms in an organic molecule and Lewis bases. It is important to consider halogen bonding during molecular docking and virtual screening, in particular, at early stages of drug development. A new scoring function AutoDock-XB, which takes into account halogen bonding by means of the quadrupole correction, has been constructed. The function has been tested for a series of phosphodiesterase-5 inhibitors.
ISSN:0012-5008
1608-3113
DOI:10.1134/S0012500816110100