Proteochemometrics

Proteochemometrics A Tool for Modeling the Molecular Interaction Space... 

Recently, a new bioinformatics approach aiding the mapping of molecular recognition was developed. This technology, which does not necessarily require knowledge of the 3 D structure of the biomacromolecules, was termed proteochemo-metrics (abbreviated PCM) [3], Proteochemometrics contrasts with most previous bioinformatics approaches in that it starts with information derived from the chemical properties of the biomolecules. This chapter deals with various aspects of proteochemometrics, including its foundation, technical aspects of its use, examples of its application, and its potential for the future. 

Figure 10.1 Outline of the principles of proteochemometrics. Descriptors of training sets of biopolymers and ligands are correlated with experimentally determined interaction activities, using a suitable mathematical modeling method.

Proteochemometric Modeling of Chimeric MC Receptors Interacting with MSH Peptides... 

Proteochemometric Modeling of a, Adrenoceptors Using z Scale Descriptors for Amino Acids... 

Proteochemometric Modeling Using Wild-type Amine GPCRs... 

The second section focuses on target families such as kinases (R. Buijsman), ion channel modulators (K.-H. Baringhaus and G. Hessler), and phosphodiesterases (M. Hendrix and C. Kallus). In addition, the contribution of molecular informatics for chemogenomics (E. Jacoby et al.), chemical kinomics (B. Klebl), as well as proteochemometrics (J. Wikberg et al.) are discussed. 

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