Tomas Nikosin

Tomdok: a fully reproducible multi-engine consensus virtual screening pipeline with data-driven safety annotation, validated by blind recovery of clinically validated inhibitors

Background. Virtual screening campaigns are frequently irreproducible: fragmented toolchains,undocumented parameters and absent safety annotation impede reuse and independentverification. Methods. We present Tomdok, an open-source, one-command pipeline (stages 00-09) thatintegrat...

Consensus virtual screening of approved and late-phase clinical drugs identifies candidate inhibitors of mutant IDH1 (R132H) for IDH-mutant glioma

Background. Recurrent R132 mutations in cytosolic isocitrate dehydrogenase 1 (IDH1) confer aneomorphic activity that reduces alpha-ketoglutarate to the oncometabolite D-2-hydroxyglutarate(2-HG), driving DNA and histone hypermethylation and defining a major subset of diffuseglioma...

Tomdok: a fully reproducible multi-engine consensus virtual screening pipeline with data-driven safety annotation, validated by blind recovery of clinically validated inhibitors

Background. Virtual screening campaigns are frequently irreproducible: fragmented toolchains,undocumented parameters and absent safety annotation impede reuse and independentverification. Methods. We present Tomdok, an open-source, one-command pipeline (stages 00-09) thatintegrat...