Scaffold Hopping in De Novo Design. Ligand Generation in the Absence of Receptor Information
Journal of Medicinal Chemistry2003Vol. 47(3), pp. 493–496
Citations Over TimeTop 25% of 2003 papers
Abstract
We report here the de novo generation of chemotypes and scaffolds for the estrogen receptor, without use of the receptor structure in the assembly phase. Through use of ligand superpositions or a single bound conformation of a known active, a pseudoreceptor can be generated as a design envelope, within which novel structures are readily assembled. Many of these structures have high similarity to known chemotypes. Scaffold hopping is readily achieved within this pseudoreceptor, indicating the advantages of such an approach in discovery research.
Related Papers
- → Microwave-assisted, ligand-free, direct C–H arylation of thiophenes in biomass-derived γ-valerolactone(2017)22 cited
- → Ligand substitution reactions of dirhodium(II) tetraacetate with water-soluble phosphines(1988)12 cited
- → ChemInform Abstract: New Selective Synthesis of 1,2‐Disubstituted Ferrocenyl Ligands.(2001)
- → ChemInform Abstract: POTENTIAL ANTICANCER AGENTS. XI. DERIVATIVES PREPARED FROM DIAZOTIZED PYRIMIDINES(1977)
- → ChemInform Abstract: Reaction of Oxomolybdenum Complexes with Amidoximes. Synthesis and Structure of a Nitrosylacetamidoximato(1‐) Complex with a N,O‐side‐on Bonded Acetamidoximate(1‐) Ligand: (Mo(acac)2(CH3C(NH2)NO)(NO)).(1988)