Mehta, Ankita and Sonam, Surabhi and Gouri, Isha and Loharch, Saurabh and Sharma, Deepak and Parkesh, Raman (2014) SMMRNA: a database of small molecule modulators of RNA. Nucleic acids research, 42 (Databa). D132-41. ISSN 1362-4962
Full text not available from this repository. (Request a copy)Abstract
We have developed SMMRNA, an interactive database, available at http://www.smmrna.org, with special focus on small molecule ligands targeting RNA. Currently, SMMRNA consists of ∼770 unique ligands along with structural images of RNA molecules. Each ligand in the SMMRNA contains information such as Kd, Ki, IC50, ΔTm, molecular weight (MW), hydrogen donor and acceptor count, XlogP, number of rotatable bonds, number of aromatic rings and 2D and 3D structures. These parameters can be explored using text search, advanced search, substructure and similarity-based analysis tools that are embedded in SMMRNA. A structure editor is provided for 3D visualization of ligands. Advance analysis can be performed using substructure and OpenBabel-based chemical similarity fingerprints. Upload facility for both RNA and ligands is also provided. The physicochemical properties of the ligands were further examined using OpenBabel descriptors, hierarchical clustering, binning partition and multidimensional scaling. We have also generated a 3D conformation database of ligands to support the structure and ligand-based screening. SMMRNA provides comprehensive resource for further design, development and refinement of small molecule modulators for selective targeting of RNA molecules.
| Item Type: | Article |
|---|---|
| Additional Information: | RNA |
| Uncontrolled Keywords: | RNA |
| Subjects: | Q Science > QR Microbiology |
| Depositing User: | Dr. K.P.S.Sengar |
| Date Deposited: | 19 Jul 2015 11:40 |
| Last Modified: | 22 Jul 2015 06:44 |
| URI: | http://crdd.osdd.net/open/id/eprint/1723 |
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