CREDO: a structural interactomics database for drug discovery.

CREDO is a unique relational database storing all pairwise atomic interactions of inter- as well as intra-molecular contacts between small molecules and macromolecules found in experimentally determined structures from the Protein Data Bank. These interactions are integrated with further chemical and biological data. The database implements useful data structures and algorithms such as cheminformatics routines to create a comprehensive analysis platform for drug discovery.

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints.

Background: Ligand-based virtual screening using molecular shape is an important tool for researchers who wish to find novel chemical scaffolds in compound libraries. The Ultrafast Shape Recognition (USR) algorithm is capable of screening millions of compounds and is therefore suitable for usage in a web service. The algorithm however is agnostic of atom types and cannot discriminate compounds with similar shape but distinct pharmacophoric features.