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- W2001568863 endingPage "D141" @default.
- W2001568863 startingPage "D132" @default.
- W2001568863 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." @default.
- W2001568863 created "2016-06-24" @default.
- W2001568863 creator A5015913050 @default.
- W2001568863 creator A5030090954 @default.
- W2001568863 creator A5050982370 @default.
- W2001568863 creator A5086409568 @default.
- W2001568863 creator A5089335734 @default.
- W2001568863 creator A5091874089 @default.
- W2001568863 date "2013-10-24" @default.
- W2001568863 modified "2023-10-12" @default.
- W2001568863 title "SMMRNA: a database of small molecule modulators of RNA" @default.
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