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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. January 2002, Volume 1, Number 1, 1-9

Building-Block Computation of the Ivanciuc-Balaban Indices for the Virtual Screening of Combinatorial Libraries
Ovidiu Ivanciuc
Internet Electron. J. Mol. Des. 2002, 1, 1-9

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Abstract:
The discovery of drug leads is significantly accelerated by in silico screening of molecular libraries, that starts from a collection of chemical compounds with a high structural diversity and selects molecules according to their similarity toward specific collections of active compounds. In this process, the molecular similarity/diversity and the drug-like character are characterized with structural descriptors, such as structure keys, fingerprints, graph invariants and various topological indices computed from atomic connectivity or molecular matrices. In this paper we present an efficient algorithm for the computation of the Ivanciuc-Balaban (IB) structural descriptors for large combinatorial libraries using only molecular graph descriptors of the building blocks. The procedure is developed for vertex- and edge-weighted molecular graphs representing organic compounds containing heteroatoms and multiple bonds, and can be easily applied to any combinatorial library. The new algorithm can be applied for IB topological indices derived from the distance D, resistance-distance Ω, and detour Δ matrices, and is significantly faster compared with the usual method for computing IB topological indices. The proposed algorithm is efficient in computing IB structural descriptors in combinatorial libraries without actually generating the compounds, because only graph invariants of the building blocks are needed to generate the topological indices of any compound assembled from building blocks.

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