Tag: computational chemistry

Kinase-Ligand Interaction Fingerprints and Structures database (KLIFS) is a database that revolves around the protein structure of catalytic kinase domains and the way kinase inhibitors can interact with them. Based on the underlying systematic and c ...

Norine is a platform that includes a database of nonribosomal peptides together with tools for their analysis. Norine currently contains more than 1000 peptides.

ioChem-BD is a digital repository of Computational Chemistry and Materials results. A set of modules and tools aimed to manage large volumes of quantum chemistry results from a wide variety of broadly used simulation packages.

The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate QM calculations of molecular structures, energies and properties. These data can serve as benchmarks for testing and parameterization of other computational methods.

A database and toolkit for researchers working on environmental mercury geochemistry. AQUA-MER is useful for researchers who want to investigate mercury speciation in defined environments i.e., to which chemical elements and groups it will bind and i ...

MolMeDB is an open chemistry database concerning the interaction of molecules with membranes.

KinaFrag is an integrated database to explore the kinase-ligand fragment interaction space. KinaFrag explores the kinase-ligand fragment interaction space for selective kinase inhibitor discovery.

The database revolves around the protein structure of catalytic PDE domains and the way PDE inhibitors can interact with them. It contains a systematic analysis of all phosphodiesterase (PDE) catalytic domain crystal structures present in the Protein ...