PDBToSDF: Create ligand structure files from PDB file

Protein Data Bank (PDB) file contains atomic data for protein and ligand in protein-ligand complexes. Structure data file (SDF) contains data for atoms, bonds, connectivity and coordinates of molecule for ligands. We describe PDBToSDF as a tool to separate the ligand data from pdb file for the calcu...

Descripción completa

Detalles Bibliográficos
Autores principales: Muppalaneni, Naresh Babu, Rao, Allam Appa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2011
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3163917/
https://www.ncbi.nlm.nih.gov/pubmed/21904426
_version_ 1782210994224758784
author Muppalaneni, Naresh Babu
Rao, Allam Appa
author_facet Muppalaneni, Naresh Babu
Rao, Allam Appa
author_sort Muppalaneni, Naresh Babu
collection PubMed
description Protein Data Bank (PDB) file contains atomic data for protein and ligand in protein-ligand complexes. Structure data file (SDF) contains data for atoms, bonds, connectivity and coordinates of molecule for ligands. We describe PDBToSDF as a tool to separate the ligand data from pdb file for the calculation of ligand properties like molecular weight, number of hydrogen bond acceptors, hydrogen bond receptors easily.
format Online
Article
Text
id pubmed-3163917
institution National Center for Biotechnology Information
language English
publishDate 2011
publisher Biomedical Informatics
record_format MEDLINE/PubMed
spelling pubmed-31639172011-09-08 PDBToSDF: Create ligand structure files from PDB file Muppalaneni, Naresh Babu Rao, Allam Appa Bioinformation Software Protein Data Bank (PDB) file contains atomic data for protein and ligand in protein-ligand complexes. Structure data file (SDF) contains data for atoms, bonds, connectivity and coordinates of molecule for ligands. We describe PDBToSDF as a tool to separate the ligand data from pdb file for the calculation of ligand properties like molecular weight, number of hydrogen bond acceptors, hydrogen bond receptors easily. Biomedical Informatics 2011-08-02 /pmc/articles/PMC3163917/ /pubmed/21904426 Text en © 2011 Biomedical Informatics This is an open-access article, which permits unrestricted use, distribution, and reproduction in any medium, for non-commercial purposes, provided the original author and source are credited.
spellingShingle Software
Muppalaneni, Naresh Babu
Rao, Allam Appa
PDBToSDF: Create ligand structure files from PDB file
title PDBToSDF: Create ligand structure files from PDB file
title_full PDBToSDF: Create ligand structure files from PDB file
title_fullStr PDBToSDF: Create ligand structure files from PDB file
title_full_unstemmed PDBToSDF: Create ligand structure files from PDB file
title_short PDBToSDF: Create ligand structure files from PDB file
title_sort pdbtosdf: create ligand structure files from pdb file
topic Software
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3163917/
https://www.ncbi.nlm.nih.gov/pubmed/21904426
work_keys_str_mv AT muppalaneninareshbabu pdbtosdfcreateligandstructurefilesfrompdbfile
AT raoallamappa pdbtosdfcreateligandstructurefilesfrompdbfile

Ejemplares similares