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Issue 6, 2017
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High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

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Abstract

Implementation of IMHB considerations in drug discovery needs robust and validated descriptors to experimentally verify the propensity of compounds to exhibit IMHBs. The first part of the paper presents an overview of the most common techniques to measure the propensity of compounds to form IMHBs. Then we review and discuss recently proposed high throughput (HT) physicochemical descriptors (i.e. Δlog Poct–tol, EPSA and log k′80 PLRP-S) which provide the same information. Analysis of the available data enabled us to extract guidelines for the application of these descriptors in drug discovery programs.

Graphical abstract: High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

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Publication details

The article was received on 28 Feb 2017, accepted on 25 Apr 2017 and first published on 27 Apr 2017


Article type: Review Article
DOI: 10.1039/C7MD00101K
Citation: Med. Chem. Commun., 2017,8, 1143-1151
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    High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

    G. Caron, M. Vallaro and G. Ermondi, Med. Chem. Commun., 2017, 8, 1143
    DOI: 10.1039/C7MD00101K

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