A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing.

ABSTRACT: Osteosarcoma is the most common type of primary malignant bone tumor. Although nowadays 5-year survival rates can reach up to 60-70%, acute complications and late effects of osteosarcoma therapy are two of the limiting factors in treatments. We developed a multi-objective algorithm for the repurposing of new anti-osteosarcoma drugs, based on the modeling of molecules with described activity for HOS, MG63, SAOS2, and U2OS cell lines in the ChEMBL database. Several predictive models were obtained for each cell line and those with accuracy greater than 0.8 were integrated into a desirability function for the final multi-objective model. An exhaustive exploration of model combinations was carried out to obtain the best multi-objective model in virtual screening. For the top 1% of the screened

SUBMITTER: Cabrera-Andrade A 

PROVIDER: S-EPMC7700154 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature