Journal article

mycoCSM: Using Graph-Based Signatures to Identify Safe Potent Hits against Mycobacteria

Douglas E Pires, David B Ascher

Journal of Chemical Information and Modeling | AMER CHEMICAL SOC | Published : 2020

Abstract

Development of new potent, safe drugs to treat Mycobacteria has proven to be challenging, with limited hit rates of initial screens restricting subsequent development efforts. Despite significant efforts and the evolution of quantitative structure-activity relationship as well as machine learning-based models for computationally predicting molecule bioactivity, there is an unmet need for efficient and reliable methods for identifying biologically active compounds against Mycobacterium that are also safe for humans. Here we developed mycoCSM, a graph-based signature approach to rapidly identify compounds likely to be active against bacteria from the genus Mycobacterium, or against specific My..

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Grants

Awarded by Fundacao de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG)


Awarded by Jack Brockhoff Foundation


Awarded by National Health and Medical Research Council of Australia


Funding Acknowledgements

D.B.A. and D.E.V.P. were funded by a Newton Fund RCUK-CONFAP Grant awarded by The Medical Research Council and Fundacao de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG) [MR/M026302/1]; the Jack Brockhoff Foundation [JBF 4186, 2016]; and an Investigator Grant from the National Health and Medical Research Council of Australia [GNT1174405]. Supported in part by the Victorian Government's OIS Pro-gram.