A novel multi-modal drug repurposing approach for identification of potent ACK1 inhibitors.

ABSTRACT: Exploiting drug polypharmacology to identify novel modes of actions for drug repurposing has gained significant attentions in the current era of weak drug pipelines. From a serendipitous to systematic or rational ways, a variety of unimodal computational approaches have been developed but the complexity of the problem clearly needs multi-modal approaches for better solutions. In this study, we propose an integrative computational framework based on classical structure-based drug design and chemical-genomic similarity methods, combined with molecular graph theories for this task. Briefly, a pharmacophore modeling method was employed to guide the selection of docked poses resulting from our high-throughput virtual screening. We then evaluated if complementary results (hits missed by docking)

SUBMITTER: Phatak SS 

PROVIDER: S-EPMC3864554 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature