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

O. I. Titov; D. A. Shulga; V. A. Palyulin; N. S. Zefirov

doi:10.1134/S0012500816110100

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

Authors: Titov O.I.¹, Shulga D.A.¹, Palyulin V.A.¹, Zefirov N.S.¹
Affiliations:
1. Moscow State University
Issue: Vol 471, No 1 (2016)
Pages: 338-342
Section: Chemistry
URL: https://journals.rcsi.science/0012-5008/article/view/153829
DOI: https://doi.org/10.1134/S0012500816110100
ID: 153829

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Abstract

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.