title: SMMRNA: a database of small molecule modulators of RNA.
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.
authors.affiliation: Department of Advanced Protein Science, Institute of Microbial Technology, Chandigarh-160036, India.
authors.forename: Ankita
authors.initials: A
authors.lastname: Mehta
authors.forename: Surabhi
authors.initials: S
authors.lastname: Sonam
authors.forename: Isha
authors.initials: I
authors.lastname: Gouri
authors.forename: Saurabh
authors.initials: S
authors.lastname: Loharch
authors.forename: Deepak K
authors.initials: DK
authors.lastname: Sharma
authors.forename: Raman
authors.initials: R
authors.lastname: Parkesh
mesh_terms: D016000:Cluster Analysis; D030561:Databases, Nucleic Acid; D015195:Drug Design; D020407:Internet; D008024:Ligands; D009690:Nucleic Acid Conformation; D012313:RNA / Q000037:antagonists & inhibitors / Q000737:chemistry*; D012984:Software
chemical_list: D008024:Ligands; D012313:RNA