NALDB: nucleic acid ligand database for small molecules targeting nucleic acid

NALDB: nucleic acid ligand database for small molecules targeting nucleic acid

Nucleic acid ligand database (NALDB) is a unique database that provides detailed information about the experimental data of small molecules that were reported to target several types of nucleic acid structures. NALDB is the first ligand database that contains ligand information for all type of nucle...

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Main Authors: Kumar Mishra, Subodh, Kumar, Amit
Format: Online
Language:English
Published: Oxford University Press 2016
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4761111/
id pubmed-4761111
recordtype oai_dc
spelling pubmed-47611112016-02-22 NALDB: nucleic acid ligand database for small molecules targeting nucleic acid Kumar Mishra, Subodh Kumar, Amit Original Article Nucleic acid ligand database (NALDB) is a unique database that provides detailed information about the experimental data of small molecules that were reported to target several types of nucleic acid structures. NALDB is the first ligand database that contains ligand information for all type of nucleic acid. NALDB contains more than 3500 ligand entries with detailed pharmacokinetic and pharmacodynamic information such as target name, target sequence, ligand 2D/3D structure, SMILES, molecular formula, molecular weight, net-formal charge, AlogP, number of rings, number of hydrogen bond donor and acceptor, potential energy along with their Ki, Kd, IC50 values. All these details at single platform would be helpful for the development and betterment of novel ligands targeting nucleic acids that could serve as a potential target in different diseases including cancers and neurological disorders. With maximum 255 conformers for each ligand entry, our database is a multi-conformer database and can facilitate the virtual screening process. NALDB provides powerful web-based search tools that make database searching efficient and simplified using option for text as well as for structure query. NALDB also provides multi-dimensional advanced search tool which can screen the database molecules on the basis of molecular properties of ligand provided by database users. A 3D structure visualization tool has also been included for 3D structure representation of ligands. NALDB offers an inclusive pharmacological information and the structurally flexible set of small molecules with their three-dimensional conformers that can accelerate the virtual screening and other modeling processes and eventually complement the nucleic acid-based drug discovery research. NALDB can be routinely updated and freely available on bsbe.iiti.ac.in/bsbe/naldb/HOME.php. Oxford University Press 2016-02-19 /pmc/articles/PMC4761111/ /pubmed/26896846 http://dx.doi.org/10.1093/database/baw002 Text en © The Author(s) 2016. Published by Oxford University Press. http://creativecommons.org/licenses/by/4.0/ This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.
repository_type Open Access Journal
institution_category Foreign Institution
institution US National Center for Biotechnology Information
building NCBI PubMed
collection Online Access
language English
format Online
author Kumar Mishra, Subodh
Kumar, Amit
spellingShingle Kumar Mishra, Subodh
Kumar, Amit
NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
author_facet Kumar Mishra, Subodh
Kumar, Amit
author_sort Kumar Mishra, Subodh
title NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
title_short NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
title_full NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
title_fullStr NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
title_full_unstemmed NALDB: nucleic acid ligand database for small molecules targeting nucleic acid
title_sort naldb: nucleic acid ligand database for small molecules targeting nucleic acid
description Nucleic acid ligand database (NALDB) is a unique database that provides detailed information about the experimental data of small molecules that were reported to target several types of nucleic acid structures. NALDB is the first ligand database that contains ligand information for all type of nucleic acid. NALDB contains more than 3500 ligand entries with detailed pharmacokinetic and pharmacodynamic information such as target name, target sequence, ligand 2D/3D structure, SMILES, molecular formula, molecular weight, net-formal charge, AlogP, number of rings, number of hydrogen bond donor and acceptor, potential energy along with their Ki, Kd, IC50 values. All these details at single platform would be helpful for the development and betterment of novel ligands targeting nucleic acids that could serve as a potential target in different diseases including cancers and neurological disorders. With maximum 255 conformers for each ligand entry, our database is a multi-conformer database and can facilitate the virtual screening process. NALDB provides powerful web-based search tools that make database searching efficient and simplified using option for text as well as for structure query. NALDB also provides multi-dimensional advanced search tool which can screen the database molecules on the basis of molecular properties of ligand provided by database users. A 3D structure visualization tool has also been included for 3D structure representation of ligands. NALDB offers an inclusive pharmacological information and the structurally flexible set of small molecules with their three-dimensional conformers that can accelerate the virtual screening and other modeling processes and eventually complement the nucleic acid-based drug discovery research. NALDB can be routinely updated and freely available on bsbe.iiti.ac.in/bsbe/naldb/HOME.php.
publisher Oxford University Press
publishDate 2016
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4761111/
_version_ 1613541169409556480

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