MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation

J Chem Inf Model. 2015 Jun 22;55(6):1169-80. doi: 10.1021/acs.jcim.5b00073. Epub 2015 Jun 9.

Abstract

We describe the development and application of an integrated, multiobjective optimization workflow (MOARF) for directed medicinal chemistry design. This workflow couples a rule-based molecular 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) biochemical activity predictions as well as physicochemical property calculations. Application of this iterative workflow to optimization of the CDK2 inhibitor Seliciclib (CYC202, R-roscovitine) generated solution molecules in desired physicochemical property space. Synthesis and experimental evaluation of optimal solution molecules demonstrates CDK2 biochemical activity and improved human metabolic stability.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Computational Biology / methods*
  • Cyclin-Dependent Kinase 2 / antagonists & inhibitors
  • Drug Design*
  • Drug Stability
  • Humans
  • Ligands
  • Microsomes / metabolism
  • Oxidation-Reduction
  • Purines / chemistry
  • Purines / metabolism
  • Purines / pharmacology
  • Roscovitine

Substances

  • Ligands
  • Purines
  • Roscovitine
  • Cyclin-Dependent Kinase 2