Firth, Nicholas C.; Atrash, Butrus; Brown, Nathan; Blagg, Julian published the artcile< MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation>, Safety of (6-Methylpyridin-3-yl)methanamine, the main research area is MOARF structure activity relationship.
We describe the development and application of an integrated, multiobjective optimization workflow (MOARF) for directed medicinal chem. design. This workflow couples a rule-based mol. fragmentation scheme (SynDiR) with a pharmacophore fingerprint-based fragment replacement algorithm (RATS) to broaden the scope of reconnection options considered in the generation of potential solution structures. Solutions are ranked by a multiobjective scoring algorithm comprising ligand-based (shape similarity) biochem. activity predictions as well as physicochem. property calculations Application of this iterative workflow to optimization of the CDK2 inhibitor Seliciclib (CYC202, R-roscovitine) generated solution mols. in desired physicochem. property space. Synthesis and exptl. evaluation of optimal solution mols. demonstrates CDK2 biochem. activity and improved human metabolic stability.
Journal of Chemical Information and Modeling published new progress about Drug design. 56622-54-9 belongs to class pyridine-derivatives, and the molecular formula is C7H10N2, Safety of (6-Methylpyridin-3-yl)methanamine.