Corporate Banner
Satellite Banner
Informatics
Scientific Community
 
Become a Member | Sign in
Home>News>This Article
  News
Return

FAF-Drugs2: FREE ADME/TOX FILTERING TOOL to Assist Drug Discovery and Chemical Biology Projects

Published: Thursday, September 27, 2012
Last Updated: Thursday, September 27, 2012
Bookmark and Share
Researchers have developed FAF-Drugs2 to facilitate compound collection preparation, prior to (or after) experimental screening or virtual screening computations.

Background
Drug discovery and chemical biology are exceedingly complex and demanding enterprises. In recent years there are been increasing awareness about the importance of predicting/optimizing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of small chemical compounds along the search process rather than at the final stages. Fast methods for evaluating ADMET properties of small molecules often involve applying a set of simple empirical rules (educated guesses) and as such, compound collections' property profiling can be performed in silico. Clearly, these rules cannot assess the full complexity of the human body but can provide valuable information and assist decision-making.

Results
This paper presents FAF-Drugs2, a free adaptable tool for ADMET filtering of electronic compound collections. FAF-Drugs2 is a command line utility program (e.g., written in Python) based on the open source chemistry toolkit OpenBabel, which performs various physicochemical calculations, identifies key functional groups, some toxic and unstable molecules/functional groups. In addition to filtered collections, FAF-Drugs2 can provide, via Gnuplot, several distribution diagrams of major physicochemical properties of the screened compound libraries.

Conclusion
Users can select to apply various filtering thresholds and add rules as needed for a given project. As it stands, FAF-Drugs2 implements numerous filtering rules (23 physicochemical rules and 204 substructure searching rules) that can be easily tuned.

The article is published online in BMC Bioinformatics and is free to access.


Further Information

Join For Free

Access to this exclusive content is for Technology Networks Premium members only.

Join Technology Networks Premium for free access to:

  • Exclusive articles
  • Presentations from international conferences
  • Over 3,000+ scientific posters on ePosters
  • More than 4,500+ scientific videos on LabTube
  • 35 community eNewsletters


Sign In



Forgotten your details? Click Here
If you are not a member you can join here

*Please note: By logging into TechnologyNetworks.com you agree to accept the use of cookies. To find out more about the cookies we use and how to delete them, see our privacy policy.

Related Content

Proteomics for Systems Toxicology
MS-based proteomics is maturing into a robust technology for the measurement of proteome-wide exposure effects.
Monday, November 24, 2014
Identification of Psoriatic Arthritis Mediators in Synovial Fluid
This study represents the most comprehensive proteomic analysis of psoriatic arthritis synovial fluid, to date.
Friday, August 08, 2014
Potentials and Pitfalls of Clinical Peptidomics and Metabolomics
The major challenges in the search for "meta-markers", panels, or models thereof, are sensitivity, specificity and the avoidance of bias.
Monday, July 08, 2013
A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences
Researchers from the University of Basel have designed a versatile single-click tools to assist medicinal chemists in performing two routine modeling tasks.
Monday, April 08, 2013
Identification of Plasma Lipid Biomarkers for Prostate Cancer by Lipidomics and Bioinformatics
This study explores a new approach to seeking biomarkers for prostate cancer and other diseases.
Monday, April 08, 2013
Optimal Precursor Ion Selection for LC-MALDI MS/MS
Researchers present two algorithms for inclusion list creation that formulate precursor ion selection as an optimization problem.
Tuesday, February 26, 2013
A Survey of Error-Correction Methods for Next Generation Sequencing
This article provides a review of error-correction algorithms for NGS data and their comparative evaluation.
Wednesday, February 20, 2013
An Adaptive Alignment Algorithm for Quality-Controlled Label-Free LC-MS
Researchers from Lund University have shown that a combination of an adaptive algorithm and rigorous quality control leads to more reliable and reproducible data analysis by extensive comparison to common label---free analysis approaches.
Wednesday, January 30, 2013
Statistical Characterization of MRM-MS Assays for Quantitative Proteomics
MRM-MS assays are increasingly being deployed to measure and quantify peptides and proteins, this article provides a complete toolkit for the analysis and interpretation of MRM-MS experiments.
Friday, November 30, 2012
MetiTree: A Web Application to Organize and Process Metabolomics Data
MetiTree combines processing, sharing, visualizing, and querying MSn data to help researches to identify metabolites of interest and decrease the time consuming task of identifying metabolites.
Friday, September 07, 2012
Identifying Mechanism-of-Action Targets for Drugs and Probes
A chemical information approach to drug-target association can guide therapeutic development and reveal applications to probe biology.
Friday, July 06, 2012
Interaction of Virstatin with Human Serum Albumin
Understanding the interaction of HSA with virstatin will be essential for the future designing of virstatin-inspired drugs.
Monday, June 11, 2012
Interfacing Medicinal Chemistry with Structural Bioinformatics
The observed aaRS-specific stability differences between key riboswitch structural elements could potentially be targeted to effect ligand-specificity in future drug discovery efforts.
Friday, May 11, 2012
Disease Model Curation Improvements at Mouse Genome Informatics
This paper evaluates the Comparative Toxicogenomics Database (CTD) and discusses its strengths and weaknesses.
Tuesday, April 10, 2012
Bioinformatics Tools for Mass Spectroscopy-Based Metabolomic Data Processing and Analysis
This paper provides an overview of the data processing tools available, offering a review of the collection of recent reports on the topic.
Tuesday, April 03, 2012
Scientific News
Monovar Drills Down Into Cancer Genome
Rice, MD Anderson develop program to ID mutations in single cancer cells.
It’s Now Easier To Go With The Flow
Rice University tool simplifies comparison of flow cytometry data for laboratories.
Making Precision Medicine a Reality
Researchers are one step closer to understanding the genetic and biological basis of diseases like cancer, diabetes, Alzheimer’s and rheumatoid arthritis – and identifying new drug targets and therapies.
New Database for Sharing MS Clinical Trial Data
A new database containing nearly 2500 patient records from the placebo arms of nine multiple sclerosis (MS) clinical trials is now available for research by qualified investigators.
‘Precision Prevention’ for Colorectal Cancer
New risk prediction model — not yet ready for clinical use — incorporates genetic, lifestyle and environmental risk factors.
Characterizing Cancerous Genomic Variations
Tested on large tumor genomics database, REVEALER method allows researchers to connect genomics to cell function.
Uncovering Hidden Genomic Alterations that Drive Cancers
Tested on large tumor genomics database, REVEALER method allows researchers to connect genomics to cell function.
Spotting DNA Repair Genes Gone Awry
Ludwig researchers develop a two-pronged approach for identifying genes responsible for fixing DNA damage that can trigger cancer when compromised.
Interpreting “Dark Matter” DNA
Scientists at the Gladstone Institutes have invented a new way to read and interpret the human genome.
A Programming Language for Living Cells
New language lets researchers design novel biological circuits.
Scroll Up
Scroll Down
SELECTBIO

SELECTBIO Market Reports
Go to LabTube
Go to eposters
 
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
3,000+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,500+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!