Computer-aided molecular drug design

The chemical structure of levofloxacin derivatives was optimized and calculated using molecular mechanics and quantum chemical methods (05MI33). A novel approach (TOMOCOMD-CARDD) to the computer-aided rational drug design method indicated that compound 158 (KRQ10099) was expected to be exhibited antibacterial activity (06JMM255). 

TOMOCOMD-CARDD topological molecular computer design-computer aided rational drug design... 

Wolohan P.R.N. Clark R.D. Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA. Journal of Computer-Aided Molecular Design, 2003, 17 (1), 65-76. 

Marshall, G Jl. "Computer Aided Drug Design". First European Seminar and Exhibition on Computer-Aided Molecular Design. October 18-19,1984. 

Verma, R.P., Hansch, C. and Selassie, C.D. (2007) Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption. Journal of Computer-Aided Molecular Design, 21, 3-22. 

Dearden, J.C. (2003) In silico prediction of drug toxicity. Journal of Computer-Aided Molecular Design, 17 (2-4), 119-127. 

Computer-aided modelling for drug design is another approach for drug discovery that has become standard and the advantages and limitations of a neural networks for computer-aided molecular design and sequence analysis are a hot topic today. 

Schneider, G., Lee, M.L., Stahl, M., Schneider, G. De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. Journal of Computer-Aided Molecular Design 2000, 14, 487-494. 

Crivori, P., Zamora, I., Speed, B., Orrenius, C. and Poggesi, I. (2004) Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates. Journal of Computer-Aided Molecular Design, 18, 155-166. 

Iwase, K. and Hirono, S. (1999) Estimation of active conformation of drugs by a new molecular superposing procedure. Journal of Computer-Aided Molecular Design, 13, 305-315. 

Clark, D. E. What has computer-aided molecular design ever done for drag discovery Expert Opin. Drug Discov. 2006,1, 103-110. 

N. Bodor and M.-J. Huang, Computer-aided design of new drugs based on retromet-abolic concepts, Computer-Aided Molecular Design. Applications in Agrochemicals, Materials, and Pharmaceuticals (C. H. Reynolds, M. K. Holloway, and H. K. Cox, eds.), American Chemical Society, Washington, DC, 1994, p. 98. 

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