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