By N. Claude Cohen
Molecular modeling has assumed a big position in realizing the three-d elements of specificity in drug-receptor interactions on the molecular point. Well-established in pharmaceutical study, molecular modeling bargains unparalleled possibilities for aiding medicinal chemists within the layout of recent healing brokers. Advances made in machine and in theoretical medicinal chemistry have introduced high-performance computing and photos instruments in the succeed in of so much educational and commercial laboratories, and accepted the advance of latest methods to rational drug design.
The Guidebook on Molecular Modeling in Drug layout serves as a guide for the research of the molecular constitution of organic molecules and medicine and the correlation of those constructions with pharmacological activities. meant as a advisor to the features of computer-assisted modeling in drug layout and discovery for complex scholars and pros, this ebook could be of curiosity to medicinal and natural chemists, pharmaceutical researchers, pharmacologists, and biochemists who are looking to achieve extra perception into this swiftly advancing field. Read more...
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Additional info for Guidebook on molecular modeling in drug design
Kuntz, I. , and Connolly, M. L. (1981). Real time color graphics in studies of molecular interactions. Science 211, 661. Levinthal, C. (1966). Molecular model building by computer. Sci. Am. 214, 42. 3 Molecular Modeling of Small Molecules TAMARA GUND New Jersey Institute of Technology Newark College of Engineering Biomedical Engineering Program Department of Chemistry University Heights Newark, New Jersey I. INTRODUCTION Molecular modeling, like art, means different things to different people.
Brice, M. , Rodgers, J. , and Tasumi, M. J. (1977). A computer based archival file for macromolecular structures. J. Mol. Biol. 112, 535. , and Marshall, G. R. (1981). Three dimensional modeling as an aid to drug design. Drug. Dev. Res. 1,409. Jones, T. A. (1978), A graphics model building and refinement system for macromolecules. J. Appl. Crystallogr. 11,268. Jones, T. A. (1982). FRODO: A graphics fitting program for macromolecules. In "Computational Crystallography" (D. ), p. 303. Oxford Univ.
Other disciplines such as crystallographers, spectroscopists, and biochemists have also utilized such software. Biologists also have often seen the value of understanding chemical structure and may profitably use molecular visualization and simulation. Information scientists also, while not traditional users of molecular modeling, are recognizing that if an answer to a scientist's question does not exist in the literature, a computed answer is often better than no answer. D. Getting Started Modeling studies may be rigorous or trivial and they may be heavily numeric or primarily graphical.
Guidebook on molecular modeling in drug design by N. Claude Cohen