Chemoinformatics Approach for Building Molecular Networks from Marine Organisms

ISSN: 1875-5402 (Online)
ISSN: 1386-2073 (Print)

Volume 20, 10 Issues, 2017

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Combinatorial Chemistry & High Throughput Screening

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Gerald H. Lushington
LiS Consulting, Lawrence

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Chemoinformatics Approach for Building Molecular Networks from Marine Organisms

Combinatorial Chemistry & High Throughput Screening, 18(7): 673-684.

Author(s): Muthukumarasamy Karthikeyan, Deepika Nimje, Rakhi Pahujani, Kushal Tyagi, Sanket Bapat, Renu Vyas and Krishna Pillai Padmakumar.

Affiliation: Digital Information Resource Centre, CSIR- National Chemical Laboratory, Pune- 411008, India.


Natural products obtained from marine sources are considered to be a rich and diverse source of potential drugs. In the present work we demonstrate the use of chemoinformatics approach for the design of new molecules inspired by molecules from marine organisms. Accordingly we have assimilated information from two major scientific domains namely chemoinformatics and biodiversity informatics to develop an interactive marine database named MIMMO (Medicinally Important Molecules from Marine Organisms). The database can be queried for species, molecules, scaffolds, drugs, diseases and associated cumulative biological activity spectrum along with links to the literature resources. Molecular informatics analysis of the molecules obtained from MIMMO was performed to study their chemical space. The distinct skeletal features of the biologically active compounds isolated from marine species were identified. Scaffold molecules and species networks were created to identify common scaffolds from marine source and drug space. An analysis of the entire molecular data revealed a unique list of around 2000 molecules from which ten most frequently occurring distinct scaffolds were obtained.


Chemoinformatics, drug design, marine, virtual library.

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Article Details

Volume: 18
Issue Number: 7
First Page: 673
Last Page: 684
Page Count: 12
DOI: 10.2174/1386207318666150703112950
Price: $58
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