Conference paper

Position Invariant Index for Assessment of Molecular Similarity

Robert Ponec ; Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czechoslovakia
Martin Strnad ; Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czechoslovakia

Abstract

In this study the idea of the topological similarity index has been generalized so that its applicability reaches beyond a simple HMO model to semi- empirical or even ab initio methods. The greatest advantage of this new index is its complete positional invariance, which makes it possible to avoid time consuming optimization with respect to the mutual position of molecules. As a consequence of this invariance, the index can find a number of interesting applications, especially in the design of compounds with desired biological properties. The applicability of the index has been numerically tested on a series of isosteric and isoelectronic molecules.

Keywords

Hrčak ID:

137098

URI

https://hrcak.srce.hr/137098

Publication date:

1.6.1993.

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