Computer-aided molecular modeling methods

Computer-aided molecular design methods are well suited to modelling reaction pathways, including transition states. These methods can aid significantly not only in the understanding of current catalytic processes but also in the design and identification of new catalysts and even new classes of catalysts. 

R. K. Gupta and A. K. Bhattachaijee, Discovery and Design of New Arthropod/Insect Repellents by Computer-Aided Molecular Modeling In Insect Repellents Principles, Methods, and Uses, Debboun, M. Frances, S. P. Strickman, D., Eds. CRC Press Boca Raton, FL, 2007 pp. 195-228. 

Gonzalez, J. and Ramos de Armas, R. (2002) Markovian chemicals in silico" design (MARCH-INSIDE), a promising approach for computer aided molecular design. II. Experimental and theoretical assessment of a novel method for virtual screening of fasciolicides. J. Mol. Model.,... 

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. 

Puzyn, T. Leszczynski, J. Cronin, M. (Ed(s)). (2010). Recent Advances in QSAR Studies Methods and Applications, Springer, ISBN 978-1-4020-9783-6, New York, USA Rajarshi, G. (2008). On the interpretation and interpretability of quantitative structure-activity relationship models. Journal of Computer-Aided Molecular Design, Vol. 22, No. 12, (December 2008), pp. 857-871, ISSN 1573-4951... 

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