Abstract：
:Fragment-based methods have emerged in the last two decades as alternatives to traditional high throughput screenings for the identification of chemical starting points in drug discovery. One arguable yet popular assumption about fragment-based design is that the fragment binding mode remains conserved upon chemical expansion. For instance, the question of the binding conservation upon fragmentation of a molecule is still unclear. A number of papers have challenged this hypothesis by means of experimental techniques, with controversial results, "underlining" the idea that a simple generalization, maybe, is not possible. From a computational standpoint, the issue has been rarely addressed and mostly to test novel protocols on limited data sets. To fill this gap, we here report on a computational retrospective study concerned with the in silico deconstruction of leadlike compounds, active on the pharmaceutically relevant enzyme glycogen synthase kinase-3β.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Bisignano P,Lambruschini C,Bicego M,Murino V,Favia AD,Cavalli Adoi
10.1021/ci300355psubject
Has Abstractpub_date
2012-12-21 00:00:00pages
3233-44issue
12eissn
1549-9596issn
1549-960Xjournal_volume
52pub_type
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