Chemoinformatics

Chemoinformatics involves the application of IT to chemical data and includes topics such as chemical databases, combinatorial library design, structure-activity relationships and structure-based drug design.

Softwares and Datastructure

 Drawing/Depiction

ACD ChemSketch
BKChem
ChemDraw Net
Chime 2.6
ISIS/Draw
Java Molecular Editor
JMOL
Marvin

Analysis & Statistics

ChemTK Lite
PowerMV
GCluto

Molecular Modeling

ArgusLab
Chimera
Ghemical

Datasets

Amicbase
Asinex Gold
Cheminformatics.org
FDA MRTD
NCI
Otava Dataset
PubChem
ZINC

Other Tools

Taverna

Online Resources

Web Tools, Databases & Demos

Daylight Depict - for visualizing SMILES 
CACTVS GIF generator - 2D structure images
Chemaxon/Marvin Property Predictions
Chime 3D Visualization Demos
MolInspiration - Property calculation, searching
NCI database search engine - uses CACTVS
Protein Data Bank - Large repository of protein structures
PubChem - text-based drug and chemical database search
Chemaxon Reactor - library enumeration
ALOGPS - online calculation of several properties incl. LogP

Journals & Magazines

Journal of Chemical Information and Computer Sciences
Journal of Computer-Aided Molecular Design
Journal of Molecular Graphics and Modelling
Journal of Medicinal Chemistry
NetSci online journal
Scientific Computing World
Bio-IT World
Drug Discovery Today