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Molecular docking: theoretical background, practical applications and perspectives

Fedor Nikolaevich Novikov 1, 2
Fedor Nikolaevich Novikov
, 
Ghermes Grigor'evich Chilov 1, 3
Ghermes Grigor'evich Chilov
10.1016/j.mencom.2009.09.001
Published 2009-09-15
Focus article , Volume 19, Issue 5, 237-242
27
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Novikov F. N., Chilov G. G. Molecular docking: theoretical background, practical applications and perspectives // Mendeleev Communications. 2009. Vol. 19. No. 5. pp. 237-242.
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Novikov F. N., Chilov G. G. Molecular docking: theoretical background, practical applications and perspectives // Mendeleev Communications. 2009. Vol. 19. No. 5. pp. 237-242.
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TY - JOUR
DO - 10.1016/j.mencom.2009.09.001
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.09.001
TI - Molecular docking: theoretical background, practical applications and perspectives
T2 - Mendeleev Communications
AU - Novikov, Fedor Nikolaevich
AU - Chilov, Ghermes Grigor'evich
PY - 2009
DA - 2009/09/15
PB - Mendeleev Communications
SP - 237-242
IS - 5
VL - 19
ER -
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@article{2009_Novikov,
author = {Fedor Nikolaevich Novikov and Ghermes Grigor'evich Chilov},
title = {Molecular docking: theoretical background, practical applications and perspectives},
journal = {Mendeleev Communications},
year = {2009},
volume = {19},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.09.001},
number = {5},
pages = {237--242},
doi = {10.1016/j.mencom.2009.09.001}
}
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Novikov, Fedor Nikolaevich, and Ghermes Grigor'evich Chilov. “Molecular docking: theoretical background, practical applications and perspectives.” Mendeleev Communications, vol. 19, no. 5, Sep. 2009, pp. 237-242. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.09.001.
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Abstract

Molecular docking is one of the key computational chemistry techniques that are routinely applied to drug discovery. The holy grail of molecular docking is to replace experimental studies of protein-ligand complexes by modeling their structures and binding affinities in silico. However, current practical achievements of docking suggest that approaching experimental accuracy with computations is a big challenge for theoretical chemistry.

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