Combinatorial chemistry and molecular modeling

Structure-Based Drug Design Combinatorial Chemistry and Molecular Modeling. 

Kirkpatrick, D.L., Watson, S. and Ulhaq, S. (1999) Structure-based drug design combinatorial chemistry and molecular modeling. Comb. Chem. High Throughput Screening 2 211-221. 

Deem, M.W. A statistical mechanical approach to combinatorial chemistry. In Molecular Modeling and Theory in Chemical Engineering Chakraborty, A.K., Ed. Academic Press New York, 2001 81-121. 

Levitan, B. Models and search strategies for applied molecular evolution In Annual Reports in Combinatorial Chemistry and Molecular Diversity, Moos, W. H., Pavia, M. R., Kay, B. K., Ellington, A. D., Eds. Escom Leiden, 1997 Vol. 1, p 95-152. 

In this brief review we illustrated on selected examples how combinatorial computational chemistry based on first principles quantum theory has made tremendous impact on the development of a variety of new materials including catalysts, semiconductors, ceramics, polymers, functional materials, etc. Since the advent of modem computing resources, first principles calculations were employed to clarify the properties of homogeneous catalysts, bulk solids and surfaces, molecular, cluster or periodic models of active sites. Via dynamic mutual interplay between theory and advanced applications both areas profit and develop towards industrial innovations. Thus combinatorial chemistry and modem technology are inevitably intercoimected in the new era opened by entering 21 century and new millennium. 

Dr. Miguel Quimpere joined BioChem Therapeutic in 1990 as a synthetic organic chemist and has since moved on to data management and molecular modeling, with a particular view to diverse library design and combinatorial chemistry. 

Profile CCG develops and markets scientific software for protein modeling, 3D bioinformatics, cheminformatics, molecular modeling, combinatorial chemistry, and high-throughput screening. 

Wold, S., Sjostrom, M., Andersson, P.M., Linusson, A., Edman, M., Lundstedt, T., Norden, B., Sandberg, M., and Uppg rd, L. Multivariate Design and Modelling in QSAR, Combinatorial Chemistry, and Bioinformatics. In Molecular Modeling and Prediction of Bioactivity. Plenum Press, in press, 1999. 

Chemical Abstracts Service Information System Combinatorial Chemistry Computer Graphics and Molecular Modeling Factual Information Databases Online Databases in Chemistry Reaction Classification Stereochemistry Representation and Manipulation Structural Similarity Measures for Database Searching Structure and Substructure Searching Structure Representation Synthesis Design. 

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