Background There are two line notations of chemical structures that have established
themselves in the field: the SMILES string and the InChI string. The InChI aims to provide a …

Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …

Computer descriptions of chemical molecular connectivity are necessary for searching
chemical databases and for predicting chemical properties from molecular structure. In this …

BackgroundThere has been increasing interest in the use of deep neural networks for de
novo design of molecules with desired properties. A common approach is to train a …

Abstract Background The ChEMBL database is one of a number of public databases that
contain bioactivity data on small molecule compounds curated from diverse sources …

Abstract Recurrent Neural Networks (RNNs) trained with a set of molecules represented as
unique (canonical) SMILES strings, have shown the capacity to create large chemical …

Molecular generative models trained with small sets of molecules represented as SMILES
strings can generate large regions of the chemical space. Unfortunately, due to the …

Background Cheminformaticians have to routinely process and analyse libraries of small
molecules. Among other things, that includes the standardization of molecules, calculation of …

High-throughput screening is an increasingly popular approach to finding biologically active
compounds. However, screening hit sets inevitably contain large numbers of compounds …

The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been
tested on large databases around the world, and has proved itself to be an essential tool in …