Chemical informatics

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Chemical Informatics is the art and science of manipulating chemical structure, particularly in a biological context. Many but not all of us are mainly looking for new ligands for biological targets.

Freeware

Freely Available Databases

  • ZINC
  • PubChem
  • KEGG

Free to Academics engaged in non-commercial projects

Feeware


Database Vendors

  • MDL
  • Beilstein


Applications

  • Docking: virtual screening

- DOCK - FRED - ICM - Glide

  • Docking: accurate geometries

- GOLD - FlexX

  • De Novo Design

- One

  • Database Management Systems

- Daylight - MDL -

  • Desktop modeling

- PyMol - Chimera

  • Comprehensive Packages
  • ADME(T)
  • QSAR
  • Bioisosteres
  • hit-to-lead


US Government Grants

  • P20 ECCR
  • NIH Roadmap