Naslov
A similarity study of benzene derivatives with acute toxicity

Autori
Nikolić, Sonja ; Jakó, Éena ; Rastija, Vesna ; Bašic, Ivan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Skup
Math/Chem/Comp 2015 27th MC2 Conference

Mjesto i datum
Dubrovnik, Hrvatska, 12.06.2015. - 18.06.2015

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA