Abstract:
:We introduce a new chemical space for drugs and drug-like molecules, exclusively based on their in silico ADME behaviour. This ADME-Space is based on self-organizing map (SOM) applied to 26,000 molecules. Twenty accurate QSPR models, describing important ADME properties, were developed and, successively, used as new molecular descriptors not related to molecular structure. Applications include permeability, active transport, metabolism and bioavailability studies, but the method can be even used to discuss drug-drug interactions (DDIs) or it can be extended to additional ADME properties. Thus, the ADME-Space opens a new framework for the multi-parametric data analysis in drug discovery where all ADME behaviours of molecules are condensed in one map: it allows medicinal chemists to simultaneously monitor several ADME properties, to rapidly select optimal ADME profiles, retrieve warning on potential ADME problems and DDIs or select proper in vitro experiments.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Bocci G,Carosati E,Vayer P,Arrault A,Lozano S,Cruciani Gdoi
10.1038/s41598-017-06692-0subject
Has Abstractpub_date
2017-07-25 00:00:00pages
6359issue
1issn
2045-2322pii
10.1038/s41598-017-06692-0journal_volume
7pub_type
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