engleski

A similarity study of benzene derivatives with acute toxicity

The practical importance of the concept of molecular similarity has grown dramatically in recent years. The predominant users are pharmaceutical companies, employing similarity methods in a wide range of applications, when fast, early and reliable prediction of suitable/unsuitable candidate structures is crucial. We were searching for similar molecules by the molecular features like: linear paths, branch points, rings etc. which are hashed in a 1024-bit representation, called “molecular fingerprint“. The Iterative Canonical Form (ICF) introduced by Éena Jakó is a non-conventional graph-based approach to describe Boolean functions. The ICF algorithm takes advantage of the lattice-structure of the n-dimensional Booleanspace, unlike the conventional methods, which are using the standard rules of simplification. In this study we used efficient method for finding a similarity of 69 benzene derivatives with fathead minnow toxicities.

molecular similarity ; benzene derivatives ; Iterative Canonical Form (ICF) ; Boolean functions ; n-dimensional Booleanspace

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