RESP and ESP atomic charges and force field libraries for small molecules and molecular fragments
structure small molecule
A comprehensive database of toxic compounds
ChemBank is a public, web-based informatics environment created by the Broad Institute's Chemical Biology Program and funded in large part by the National Cancer Institute's Initiative for Chemical Ge ...
Het-PDB Navi is a database that collects small molecules found in Protein Data Bank (PDB). An atomic reality of protein function is based on interactions between a protein and another molecule. One of ...
Database of flavors and scents
Microbial Volatile Organic Compounds
Comprehensive database of fragments linking metabolites, toxic molecules and drugs
NHLBI Exome Sequencing Project (ESP): Exome Variant Server (EVS) for browsing single nucleotide variation data from exome sequencing experiments mainly focused on heart, lung and blood disorders.
Ligand Expo is a data resource for finding information about small molecules bound to proteins and nucleic acids. Tools are provided to search the PDB dictionary for chemical components, to identify s ...
The Crystallography Open Database (COD) is a project that aims to gather all available inorganic, metal-organic and small organic molecule structural data in one database.
LINCS Production Phase 2 Extended Metadata Standards were developed by the LINCS consortium with the goal of generating an integrated view across the diverse LINCS data resources. These guidelines are ...
ChemDB is a chemical database containing nearly 5M commercially available small molecules, important for use as synthetic building blocks, probes in systems biology and as leads for the discovery of d ...
IDSM is an integrated database of small molecules.
MIABE is intended to be used as a guideline which should be consulted prior to the publication of data describing small molecules and their interactions with one or more target molecules. It was devel ...
A Database of Hemolytic and Non-hemolytic Peptides
HIC-Up ("Hetero-compound Information Centre - Uppsala") is a repository of structure-related information about the small molecules (ligands, co-factors, ions, metal-clusters, etc.) that occur in compl ...
Targets of tRNA-derived fragments
The Molecular Modeling Database (MMDB), as part of the Entrez system, facilitates access to structure data by connecting them with associated literature, protein and nucleic acid sequences, chemicals, ...
NEIBank is a project for ocular genomics. This includes both the generation and analysis of new cDNA libraries for human and animal model eye tissues and the creation of a database and web site for ey ...
Established in 1965, the Cambridge Structural Database (CSD) is the a repository for small-molecule organic and metal-organic crystal 3D structures. Database records are automatically checked and manu ...
Database of commercially-available compounds for virtual screening and chemoinformatics