Computational screens can speed up the discovery of pharmaceutical cocrystals

The calculation of Surface Site Interaction Points for cocrystal computational screens in combination with efficient experimental cocrystallization techniques has been applied successfully to several drug compounds. The basics of this combined approach are briefly reviewed in this communication.

Bibliographic Details
Main Authors:	Rafel Prohens, Christopher A Hunter
Format:	Article
Language:	English
Published:	International Association of Physical Chemists (IAPC) 2018-12-01
Series:	ADMET and DMPK
Subjects:	cocrystals virtual screening H-bond parameters
Online Access:	http://pub.iapchem.org/ojs/index.php/admet/article/view/641

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spelling	doaj-abf633c85c85454db341d4defdb829872020-11-24T23:33:46ZengInternational Association of Physical Chemists (IAPC)ADMET and DMPK1848-77182018-12-016428428710.5599/admet.641351Computational screens can speed up the discovery of pharmaceutical cocrystalsRafel Prohens0Christopher A Hunter1University of BarcelonaUniversity of Cambridge \| Department of Chemistry \| Lensfield Road \| CB2 1EW \| Cambridge (UK)The calculation of Surface Site Interaction Points for cocrystal computational screens in combination with efficient experimental cocrystallization techniques has been applied successfully to several drug compounds. The basics of this combined approach are briefly reviewed in this communication.http://pub.iapchem.org/ojs/index.php/admet/article/view/641cocrystalsvirtual screeningH-bond parameters
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Rafel Prohens Christopher A Hunter
spellingShingle	Rafel Prohens Christopher A Hunter Computational screens can speed up the discovery of pharmaceutical cocrystals ADMET and DMPK cocrystals virtual screening H-bond parameters
author_facet	Rafel Prohens Christopher A Hunter
author_sort	Rafel Prohens
title	Computational screens can speed up the discovery of pharmaceutical cocrystals
title_short	Computational screens can speed up the discovery of pharmaceutical cocrystals
title_full	Computational screens can speed up the discovery of pharmaceutical cocrystals
title_fullStr	Computational screens can speed up the discovery of pharmaceutical cocrystals
title_full_unstemmed	Computational screens can speed up the discovery of pharmaceutical cocrystals
title_sort	computational screens can speed up the discovery of pharmaceutical cocrystals
publisher	International Association of Physical Chemists (IAPC)
series	ADMET and DMPK
issn	1848-7718
publishDate	2018-12-01
description	The calculation of Surface Site Interaction Points for cocrystal computational screens in combination with efficient experimental cocrystallization techniques has been applied successfully to several drug compounds. The basics of this combined approach are briefly reviewed in this communication.
topic	cocrystals virtual screening H-bond parameters
url	http://pub.iapchem.org/ojs/index.php/admet/article/view/641
work_keys_str_mv	AT rafelprohens computationalscreenscanspeedupthediscoveryofpharmaceuticalcocrystals AT christopherahunter computationalscreenscanspeedupthediscoveryofpharmaceuticalcocrystals
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Computational screens can speed up the discovery of pharmaceutical cocrystals

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