In 2015,Firth, Nicholas C.; Atrash, Butrus; Brown, Nathan; Blagg, Julian published 《MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation》.Journal of Chemical Information and Modeling published the findings.Computed Properties of C3H8ClNO The information in the text is summarized as follows:
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. The experimental part of the paper was very detailed, including the reaction process of Azetidin-3-ol hydrochloride(cas: 18621-18-6Computed Properties of C3H8ClNO)
Azetidin-3-ol hydrochloride(cas:18621-18-6) is one of azetidine.Azetidines (azacyclobutanes) constitute a well-known class of heterocyclic compounds. Azetidine scaffold has been discovered in several natural products.Computed Properties of C3H8ClNO Several pharmacologically important synthetic compounds also contain azetidine ring. Because of inherent ring strain, the synthesis of azetidines is a challenging endeavor.
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