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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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