The importance of databases of reliable and accurate data in chemistry has substantially
increased in the past two decades. Their main usage is to parametrize electronic structure …

The contribution that the Chemical Abstracts structural database (CAST-3D) and the
Maybridge database (MAY) would make to diversifying the structural information and …

Abstract The Protein Data Bank in Europe (http://pdbe. org) accepts and annotates
depositions of macromolecular structure data in the PDB and EMDB archives and enriches …

The Chemistry Development Kit (CDK) is a freely available open-source Java library for
Structural Chemo-and Bioinformatics. Its architecture and capabilities as well as the …

We introduce a free platform for chemoinformatic-based diversity analysis and visualization
of chemical space of user supplied data sets. Platform for Unified Molecular Analysis …

Background Natural product-likeness of a molecule, ie similarity of this molecule to the
structure space covered by natural products, is a useful criterion in screening compound …

Conspectus One of the simplest questions that can be asked about molecular diversity is
how many organic molecules are possible in total? To answer this question, my research …

InChI, the IUPAC International Chemical Identifier | Journal of Cheminformatics Skip to main
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We present an automated, open source toolkit for the first‐principles screening and
discovery of new inorganic molecules and intermolecular complexes. Challenges remain in …

Owing to the increase in freely available software and data for cheminformatics and
structural bioinformatics, research for computer-aided drug design (CADD) is more and …