Chemical Structure–Biological Activity Relationships: by F. Darvas

By F. Darvas

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E. E. H. Phillipps, L. Stephenson and A. Cemm. 106. S. D. E. F. Nutting (1970), Ecr. 26, 762. J. van den Broek, C. J. Hobbelen and J. , Pays-Bas, 94, 35. J. A. J. P. de Jongh, J. H. Schönemann, J. Smits, J. P. J. Zeelen (1977), Steroids 30, 481. 48 M. , 91, 615. C. Hansch, A. H. H. Kim, D. J. , 16, 1207. K. Kontula, O . Jänne, R. Vihko, E. de Jager, J. J. Zeelen (1975), Acta Endocrinol. (Copenhagen) 78, 574. A. Overbeek, Z. Madjerek and J. de Visser (1962), Acta Endocrinol. (Copenhagen) 41, 351.

Propyl n. propyl n. 1. General formulas of the starting compounds used in the prediction calculations and formulas of the predicted and tested derivatives 33 w 2. measured biological activity Case B1 . — 15% —60% Examples for possible interpretation of prediction error Fig. predicted Case A • — 15% —70% 82 Cas e . 63 / 2. viti 0 1 Free-Wilson equation 3 step numbers Fig. 3. Example for a BEL FREE calculation series. Regression statistics and predicted values of the calculation steps leading to the prediction of the antiinflammatory activity of compound (XI), 35 Table I.

We encountered, however, two problems of FW method which are seldom discussed the relatively high occurrence of matrix inversion problems and the frequently low (and insignificant) F test values of the equations. BEL FREE method appears to be able to solve both problems. The interactive way of calculation we use may help in selecting equations which are not only acceptable from the statistical point of view, but agree with the considerations of the chemists as well. The first results of the BEL FREE method seem to be encouraging, although many questions are still unanswered.

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