Dynamic information system for small molecules

Dynamic information system for small molecules

The analysis of the biological effects of small molecules by mining lot of growing databases is an important task in the field of pharmaceutical sciences. To identify potential new similar drugs or to assess health risks from chemicals requires detailed knowledge about compounds. The pursued project is aiming at the integration of existing data resources of small molecules that are combined wit...

INTERACTION OF PROTEINS WITH SMALL MOLECULES

PubChem: a public information system for analyzing bioactivities of small molecules

PubChem (http://pubchem.ncbi.nlm.nih.gov) is a public repository for biological properties of small molecules hosted by the US National Institutes of Health (NIH). PubChem BioAssay database currently contains biological test results for more than 700 000 compounds. The goal of PubChem is to make this information easily accessible to biomedical researchers. In this work, we present a set of web ...

Molecules Great and Small: The Complement System.

The complement cascade, traditionally considered an effector arm of innate immunity required for host defense against pathogens, is now recognized as a crucial pathogenic mediator of various kidney diseases. Complement components produced by the liver and circulating in the plasma undergo activation through the classical and/or mannose-binding lectin pathways to mediate anti-HLA antibody-initia...

Kernels for small molecules

2 Graph kernels 2 2.1 Implementation . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 2.2 The Spectrum Kernel . . . . . . . . . . . . . . . . . . . . . . . . 2 2.3 The Tanimoto Kernel . . . . . . . . . . . . . . . . . . . . . . . . 3 2.4 The MinMax Kernel . . . . . . . . . . . . . . . . . . . . . . . . . 3 2.5 The Marginalized Kernel . . . . . . . . . . . . . . . . . . . . . . . 3 2.6 ...