From a New Chemical Entity to a Bioactive New Chemical Entity.

How Do I Get Started?

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Data sources:

PubChem, PDB, ChEMBL, BindingMOAD

Get in touchnequimed@iqsc.usp.brAv. Trabalhador São Carlense, 400 Sao Carlos, SP 13566-590

Useful links:

Kekule.js
Aquaria.ws
MolView
Avogadro
OpenBabel
Moledit
Chemware
OpenMolecules
Cheminfo
Cheminfo: Regression
Chemically intelligent online tutorials
2D chemical structure image recognition
Imago
OSRA
SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rulespubchem Related compounds download 7. bioactivity
ChEMBL similarity and substructure download