TOWARD A GLOBAL MAXIMIZATION OF THE MOLECULAR SIMILARITY FUNCTION : SUPERPOSITION OF TWO MOLECULES

摘要: A quantum similarity measure between two molecules is normally identified with the maximum value of overlap corresponding molecular electron densities. The density a function mutual positioning compared molecules, requiring measurement similarity, solution multiple-maxima problem. Collapsing densities into nuclei provides essential information toward global maximization function, which, in this limit case, appears to be related so-called assignment Three levels approach are then proposed for search scanning function. In addition, atom)atom Lorentzian potential functions defined rapid completion scanning. Performance tested among these three simplification and Monte Carlo simplex methods. Results reveal present algorithms as accurate, rapid, unbiased techniques density-based alignments. Q 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 826)846,