Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships

Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships 

This chapter is based on the authors 12 years of combined experience regarding quantitative structure-activity relationship (QSAR) modeling. The intent is to present a discussion of principles and caveats aimed at the occasional end user, while offering some in-depth comments for those experienced in the area of three-dimensional (3D) QSAR. More than 200 CoMFA papers have been published since the initial inclusion of comparative molecular field analysis in SYBYL in 1988. It would have been beyond the scope of this chapter to critique all these reports. Instead, we focus on providing a working knowledge on the generation, critical evaluation, and meta-analysis of 3D-QSAR models. 

Reviews in Computational Chemistry, Volume 11 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 1997 

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Tudor I. Oprea and Chris L. Waller, Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships. 

B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 127-182. Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships. G. Greco, E. Novellino, and Y. C. Martin, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 183-240. Approaches to Three-Dimensional Quantitative Structure-Activity Relationships. 

Tudor I. Oprea and Chris L. Waller, Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships. Giovanni Greco, Ettore Novellino, and Yvonne Connolly Martin, Approaches to ThrcxvDimcnsional Quantitative Struc ture-Activity Relationships. 

Oprea, T.I. and Waller, C.L. (1997) Theoretical and practical aspects of three-dimensional quantitative structure-activity relationships, in Re-viows in Computational Chemistry, Vol. 11 (eds K.B. Lipkowitz and D. Boyd), WUey-VCH Verlag GmbH, Weinheim, Germany, pp. 127-182. 

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