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

Most completely free software for chemical informatics is part of the Blue Obelisk Movement. We note some of these, as well as other packages, below:

  • JMol - so good, Nature picked it.
  • CDK - many of these packages, such as Bioclipse, make use of CDK.
  • OpenBabel - format conversion
  • Bioclipse - a visual platform for chemical and bio-informatics.


Freely Available Databases


Free information

Free to Academics engaged in non-commercial projects, etc.

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


Journals