Modeling and Drug Design

The intimate relationship prevailing between molecular modelling and drug design may be safely categorized into two predominant aspects, namely  

In fact, the researchers over the years have duly modified, explored, and expanded molecular modeling into the following important aspects, namely  

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Molecular Modelling and Drug Design J. G. Vintner, M. Gardner, Eds., CRC, Boca Raton (1994). 

Gund P, Andose ID, Rhodes IB, Smith GM. Three-dimensional molecular modeling and drug design. Science 1980 208 (4451) 1425-31. 

Efremov R.G. Chugunov A.O. Pyrkov T.V. Priestle J.P. Arseniev A.S. Jacoby E. Molecular lipophilicity in protein modeling and drug design. Current Medicinal Chemistry, 2007, 14, 393—415. 

Vriend G. 1990. WHAT IF a molecular modeling and drug design program. J Mol Graph 8(1) 52-56, 29. 

Vriend, G. (1990). WHAT IF A molecular modelling and drug design program. J. Mol. Graph. 8,52-56. 

VCH, New York, chapter 7. (f) Vinter JL, Gardner M (1994) Molecular modelling and drug design. Macmillan, London... 

J. G. Vinter and Mark Gardner, Molecular Modeling and Drug Design, CRC, Boca Raton, FL, 1994. 

This perspective has examined the approaches to molecular modeling and drug design and emphasized their limitations. The reader should be aware, however, that these tools are daily used on many problems of therapeutic interest with increasing success. This is clearly witnessed by publications of such studies in almost every issue of current major journals. For specific application areas, such as RNA (490, 491), DNA (492-496), membrane (497-507), or peptidomimetic modeling (382, 508-513), the reader is referred to the literature. The prediction of molecular properties, such as log P and correlation between substructures and metabolism, has led to a dramatic increase in efforts to correlate adsorption, distribution (514), metabolism (515-617), and elimination (ADME) with chemical... 

P. Gund, J. D. Andose, J. B. Rhodes, and G. M. Smith, Science, 208, 1425 (1980). Three-Dimensional Molecular Modeling and Drug Design. 

Molecular Modeling and Drug Design Strategies in the Design and Synthesis of Phospholipase Aj Inhibitors. 

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