FAF-Drugs: free ADME/tox filtering of compound collections
In silico screening based on the structures of the ligands or of the receptors has become an essential tool to facilitate the drug discovery process but compound collections are needed to carry out such in silico experiments. It has been recognized that absorption, distribution, metabolism, excretio...
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| Format: | Online |
| Language: | English |
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Oxford University Press
2006
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1538885/ |
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pubmed-1538885 |
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oai_dc |
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pubmed-15388852006-08-18 FAF-Drugs: free ADME/tox filtering of compound collections Miteva, Maria A. Violas, Stephanie Montes, Matthieu Gomez, David Tuffery, Pierre Villoutreix, Bruno O. Article In silico screening based on the structures of the ligands or of the receptors has become an essential tool to facilitate the drug discovery process but compound collections are needed to carry out such in silico experiments. It has been recognized that absorption, distribution, metabolism, excretion and toxicity (ADME/tox) are key properties that need to be considered early on, even during the database preparation stage. FAF-Drugs is an online service based on Frowns (a chemoinformatics toolkit) that allows users to process their own compound collections via simple ADME/Tox filtering rules such as molecular weight, polar surface area, logP or number of rotatable bonds. SMILES (Simplified Molecular Input Line Entry System), CANSMILES (canonical smiles) or SDF (structure data file) files are required as input and molecules that pass or do not pass the filters are sent back in CANSMILES format. This service should thus help scientists engaging in drug discovery campaigns. Other utilities and several compound collections suitable for in silico screening are available at our site. FAF-Drugs can be accessed at . Oxford University Press 2006-07-01 2006-07-14 /pmc/articles/PMC1538885/ /pubmed/16845110 http://dx.doi.org/10.1093/nar/gkl065 Text en © The Author 2006. Published by Oxford University Press. All rights reserved |
| 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 |
Miteva, Maria A. Violas, Stephanie Montes, Matthieu Gomez, David Tuffery, Pierre Villoutreix, Bruno O. |
| spellingShingle |
Miteva, Maria A. Violas, Stephanie Montes, Matthieu Gomez, David Tuffery, Pierre Villoutreix, Bruno O. FAF-Drugs: free ADME/tox filtering of compound collections |
| author_facet |
Miteva, Maria A. Violas, Stephanie Montes, Matthieu Gomez, David Tuffery, Pierre Villoutreix, Bruno O. |
| author_sort |
Miteva, Maria A. |
| title |
FAF-Drugs: free ADME/tox filtering of compound collections |
| title_short |
FAF-Drugs: free ADME/tox filtering of compound collections |
| title_full |
FAF-Drugs: free ADME/tox filtering of compound collections |
| title_fullStr |
FAF-Drugs: free ADME/tox filtering of compound collections |
| title_full_unstemmed |
FAF-Drugs: free ADME/tox filtering of compound collections |
| title_sort |
faf-drugs: free adme/tox filtering of compound collections |
| description |
In silico screening based on the structures of the ligands or of the receptors has become an essential tool to facilitate the drug discovery process but compound collections are needed to carry out such in silico experiments. It has been recognized that absorption, distribution, metabolism, excretion and toxicity (ADME/tox) are key properties that need to be considered early on, even during the database preparation stage. FAF-Drugs is an online service based on Frowns (a chemoinformatics toolkit) that allows users to process their own compound collections via simple ADME/Tox filtering rules such as molecular weight, polar surface area, logP or number of rotatable bonds. SMILES (Simplified Molecular Input Line Entry System), CANSMILES (canonical smiles) or SDF (structure data file) files are required as input and molecules that pass or do not pass the filters are sent back in CANSMILES format. This service should thus help scientists engaging in drug discovery campaigns. Other utilities and several compound collections suitable for in silico screening are available at our site. FAF-Drugs can be accessed at . |
| publisher |
Oxford University Press |
| publishDate |
2006 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1538885/ |
| _version_ |
1611386450155143168 |