Background: Similaritysearch in chemical structure databases is an important problem with many applications in chemical genomics, drug design, and efficient chemical probe screeni...
Xiaohong Wang, Jun Huan, Aaron M. Smalter, Gerald ...
The assessment of chemical similarity between molecules is a basic operation in chemoinformatics, a computational area concerning with the manipulation of chemical structural info...
Background: The fingerprint of a molecule is a bitstring based on its structure, constructed such that structurally similar molecules will have similar fingerprints. Molecular fin...
Thomas G. Kristensen, Jesper Nielsen, Christian N....
The knowledge about interactions between proteins and small molecules is essential for the understanding of molecular and cellular functions. However, information on such interact...
Michael Kuhn 0004, Christian von Mering, Monica Ca...