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Data
NCGC Pyruvate Kinase Inhibitors
with several sets of descriptors computed at RECCR
Human Serum Albumin Example Dataset for ROMS modeling
PubChem
PubChem provides information on the biological activities of small molecules. It is a component of NIH's
Molecular Libraries
Roadmap Initiative.
ZINC
A free database of commercially-available compounds for virtual screening, containing over 4.6 million compounds in ready-to-dock, 3D formats.
Cheminformatics.org
This website contains links to cheminformatics programs and QSAR datasets (with structures!). All programs should be free to use, at least for academics.
Protein Data Bank (PDB)
The single worldwide repository for the processing and distribution of 3-D biological macromolecular structure data.
Mother of All Databases
A subset of the Protein Data Bank, containing every high-quality example of ligand-protein binding.
The BindingDB
A public, web-accessible database of measured binding affinities for biomolecules, genetically or chemically modified biomolecules, and synthetic compounds.
The PDBbind Database
Designed to provide a collection of experimentally measured binding affinity data (Kd, Ki, and IC50) exclusively for the protein-ligand complexes available in the Protein Data Bank (PDB).
Computational Chemistry Comparison and Benchmark DataBase
Experimental and computational thermochemical data for gas-phase atoms and molecules;
tools for comparing experimental and computational ideal-gas thermochemical properties.
QSAR World
QSAR World is a free online resource dedicated to QSAR. It is an effort to build a vibrant and interactive community of QSAR professionals, researchers and students.
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