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Statistical Molecular Design, part 2 PDF Print E-mail
Written by Lennart Eriksson, Per M Andersson, Erik Johansson and Torbjörn Lundstedt   
In this sequel, we will address SMD from another viewpoint, that of Quantitative Structure-Activity Relationships (QSAR), in which SMD is instead used to select a sub-set of compounds drawn from a larger inventory of chemicals.
 

In the first part of this tutorial (see previous tutorials) the concept of Statistical Molecular Design (SMD) was introduced and exemplified. The point of departure was lead optimization, i.e., a situation in which SMD is centered around one lead structure and then used to build a small set of new molecules around the lead.
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Editorial flash
Can we use the regression coefficient profile for selecting PLS components?
The linear model y=Xb + f is often used in chemometrics. Unfortunately, we have put too much emphasis on the importance of the regression coefficient profile b, and mistakenly assumed or believed that it should be a good estimate of the "pure profile". This is not true, and I will argue why in later editorials. But this time, I want to address an earlier question that was posed in relation to the regression coefficient profile.
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Tutorial flash
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