Modeling the Interaction Space of Biological Macromolecules: A Proteochemometric Approach : Applications for Drug Discovery and Development

Cover image: A three-dimensional representation of the interaction universe of biological macromolecules and low molecular weight compounds. Each red sphere represents a chemical sub-space of macromolecules and each gray sphere corresponds to a chemical sub-space of ligands. Lines indicate multiple macromolecule-ligand interactions. Proteochemometric models describe interaction universe mathematically and may be used for predictions of any interactions in this universe. This thesis is based on the following original papers, which are referred to in the text by their Roman numerals. Proteochemometric analysis of small cyclic peptides' interaction with wild-type and chimeric melano-cortin receptors. A look inside HIV resistance through retroviral protease interaction maps. PLoS Computational Biology, 3(3), e48. (2008) Exploring interaction space of retroviral proteases reveals general patterns for resistance-improved HIV retardants. Submitted. Generalized proteochemometric model of multiple cytochrome P450 enzymes and their inhibitors. Submitted.