Modeling using computer-aided molecular design

Modeling of Coal Structure by Using Computer-Aided Molecular Design... 

As always, we try to be heedful of the needs of our readers and authors. Every effort is made to produce volumes that will have sustained usefulness in learning, teaching, and research. We appreciate the fact that the community of computational chemists has found that these volumes fulfill a need. In the most recent data on impact factors from the Institute of Scientific Information (Philadelphia, Pennsylvania), Reviews in Computational Chemistry is ranked fourth among serials (journals and books) in the field of computational chemistry. (In first place is the Journal of Molecular Graphics and Modelling, followed by the Journal of Computational Chemistry and Theoretical Chemistry Accounts. In fifth and sixth places are the Journal of Computer-Aided Molecular Design and the Journal of Chemical Information and Computer Science, respectively.)... 

How then does one measure the usefulness of software for molecular modeling Certainly, use of the software contributes to the understanding of molecules and their properties. It helps people think about how molecules look, act, interact, and react. Still, it is difficult to quantitate understanding. Alternatively, since many of the programs are used in conjunction with computer-aided molecular design efforts, one could try to measure how many compounds in the development pipeline were discovered with some assistance by computational research.However, this too is difficult to quantitate objectively and comprehensively. 

Related to this approach is the use of molecular modeling and computer aided synthetic design (JL7 ). These new tools promise to yield interesting new compounds which may someday find commercial use. 

Leach A R, K Prout and D P Dolata. 1988. An Investigation into the Construction of Molecular Models using the Template Joining Method. Journal of Computer-Aided Molecular Design 2-107-123. 

Bruns, R. Scarminio, I. Barrros Neto, B. (2006) Statistical Design - Chemometrics, Elsevier, ISBN 978-0-444-52181-1, Amsterdan, The Netherlands Cardoso, R Figueiredo, A. Lobato, M. Miranda, R. Almeida, R. Pinheiro, J. (2008). A Study on Antimalarial Artemisinin Derivatives Using MEP Maps and Multivariate QSAR. Journal of Molecular Modeling, Vol. 14, No. 1, (January 2008), pp. 39-48, ISSN 0948-5023 Doweyko, A. (2008). QSAR Dead or Alive Journal of Computer-Aided Molecular Design, Vol. 22, No. 2, (February 2008), pp. 81-89, ISSN 1573-4951... 

Hsieh, J. H., Wang, X. S., Teotico, D., Golbraikh, A., Tropsha, A. (2008). Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening. The Journal of Computer-Aided Molecular Design, 22, 593. 

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