Statistical molecular design

Linusson A. Elofsson M. Andersson I.E. Dahlgren M.K. Statistical molecular design of balanced compound libraries for QSAR modeling. Current Medicinal Chemistry, 2010, 17 (19), 2001-2016. 

F., and Wold, S. Statistical molecular design of building blocks for combinatorial chemistry. /. Med. Chem. 2000, 43, 1320-1328. 

Linusson, a., Gotteries, )., Olsson, T., Oernskov, E., Folestad, S., Noeden, B., and Wold, S. Statistical molecular design, parallel synthesis, and biological evaluation of a library of thrombin inhibitors. /. Med. Chem. 2001, 44, 3424-3439. 

Wold, S. Eriksson, L. Statistical validation of QSAR results. In Chemometrics Methods in Molecular Design, Waterbeemd, H. v. d. (Ed.). Wiley-VCH, Weinheim, 1995, 309-318. 

Olsson, I.-M., Gottfries, J. and Wold, S. (2004) D-optimal onion designs in statistical molecular design. Chemometr. Intell. Lab. Syst., 73, 37. 

We discuss how the size of a library can he drastically reduced without loss of information or decreases in the chances of finding a lead compound. The approach is based on the use of statistical molecular design (SMD) for the selection oflibrary compounds to synthesise and test, followed by the use of quantitative structure activity relationships (QSARs) for the evaluation of the resulting test data. The use of SMD and QSAR is, in turn, critically dependent on an appropriate translation of the molecular structure to numerical descriptors, the recognition of inhomogeneities (clusters) in both the structural... 

Sjostrom, M. and Eriksson, L. Application of Statistical Experimental Design and PLS Modelling in QSAR. In QSAR Chemometric Methods in Molecular Design, Methods and Principles in Medicinal Chemistry, 2, Ed. H. van de Waterbeemd. Verlag Chemie, Weinheim, Germany, 1995... 

Wold S, Eriksson L. Statistical validation of QSAR results. In van de Waterbeemd H, editor, Chemometric methods in molecular design. Weinheim VCH, 1995. p. 309-18. 

Iwaoka M, Takemoto S., Tomoda S., Statistical and theoretical investigations of directionality of nonbonded S O interactions. Implications for molecular design and protein engineering, J. Am. Chem. Soc, 2003,124,10613-10620. 

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