Corporate Banner
Satellite Banner
Technology
Networks
Scientific Communities
 
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 4,400+ 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

Acetaldehyde and Formaldehyde Content in Foods
Korean researchers have determined the content of the toxic and carcinogenic aldehydes, acetaldehyde and formaldehyde, in a variety of food groups.
Monday, November 09, 2015
Sample & Analysis Tracking in Oncogenomic Experiments
The study outlines Onco-STS, a web-based laboratory information management system for sample and analysis tracking in oncogenomic experiments.
Friday, May 08, 2015
Arabidopsis TOE Proteins Involved in the Regulation of Flowering Time
This study found that TOE proteins serve as major integrator of developmental and environmental signaling pathways, especially the photoperiod flowering pathway, triggering flowering at an appropriate age and time.
Wednesday, May 06, 2015
Aflatoxin Biosynthesis - a Novel Source of Reactive Oxygen Species
Researchers at the Michigan State University found that the aflatoxin biosynthetic pathway in A. Parasiticus directly or indirectly generates ROS in aflatoxisomes/endosomes and that Superoxide represents a significant fraction of the aflatoxin biosynthesis-derived ROS pool.
Wednesday, May 06, 2015
SSR Markers and Genetic Diversity in White Birch
The results of this study indicate that the white birch trees sampled from six geographical locations had low to moderate similarity (0.025–0.610) and suggested that the SSR primers used in this study can effectively distinguish white birch germplasm.
Wednesday, May 06, 2015
The Genetics Behind Abdominal Pigmentation in Drosophila melanogaster
This study by researchers at the North Carolina State University provides evidence that genetic variation at a number of steps in regulatory, developmental, and transport pathways may contribute to natural variation in abdominal pigmentation.
Wednesday, May 06, 2015
Selection of Reference Genes for Quantitative RT-PCR Analysis
The expression stability of 12 commonly used reference genes was analysed.
Thursday, April 02, 2015
Improving the Extraction and Recovery of DNA from Cotton Swabs
This study evaluates methods to improve the extraction and recovery of DNA from cotton swabs for forensic analysis.
Tuesday, January 13, 2015
Metabolomics Data Normalization with EigenMS
In this study, a singular value decomposition-based method, called EigenMS, for normalization of metabolomics data was tested.
Wednesday, January 07, 2015
Circadian Variation Of The Human Metabolome
Real-time breath analysis was used to study circadian metabolism.
Wednesday, January 07, 2015
Bridging Quantitative Analysis and Untargeted Metabolomics
Untargeted metabolomics has become a popular tool in metabolite biomarker discovery and in the evaluation of metabolic pathway changes associated with disease.
Thursday, December 04, 2014
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
A Continuous Flow System for the Measurement of Ambient Nitrogen Oxides
The proposed method can be used in industrial locations to continuously monitor ambient NOx levels and it can be automated for measuring the variation of NOx concentrations.
Friday, November 14, 2014
Charge-Tagged Proline-Based Organocatalyst for Mechanistic Studies Using ESI-MS
In a comparative continous flow ESI-MS study, researchers use a new charged catalyst and neutral L-proline to investigate the proline-catalyzed inverse crossed aldol reaction of aldehydes with diethyl ketomalonate.
Friday, November 14, 2014
Single-Step Isolation of Extracellular Vesicles by SEC
Researchers from the University of Amsterdam have developed a single-step protocol to isolate vesicles from human body fluids.
Thursday, October 16, 2014
Scientific News
Computational Model Finds New Protein-Protein Interactions
Researchers at University of Pittsburgh have discovered 500 new protein-protein interactions (PPIs) associated with genes linked to schizophrenia.
Experimental Drug Cancels Effect from Key Intellectual Disability Gene
A University of Wisconsin—Madison researcher who studies the most common genetic intellectual disability has used an experimental drug to reverse — in mice — damage from the mutation that causes the syndrome.
MicroRNA Pathway Could Lead to New Avenues for Leukemia Treatment
Cancer researchers at the University of Cincinnati have found a particular signaling route in microRNA (miR-22) that could lead to targets for acute myeloid leukemia, the most common type of fast-growing cancer of the blood and bone marrow.
Bioreactors Ready for the Big Time
Bioreactors are passive filtration systems that can reduce nitrate losses from farm fields.
Analysis of Dog Genome will Provide Insight into Human Disease
An important model in studying human disease, the non-coding RNA of the canine genome is an essential starting point for evolutionary and biomedical studies – according to a new study led by The Genome Analysis Centre (TGAC).
‘Mini-Brains’ to Study Zika
Novel tool expected to speed research on brain and drug development.
Finding Factors That Protect Against Flu
A clinical trial examining the body’s response to seasonal flu suggests new approaches for evaluating the effectiveness of seasonal flu vaccines.
New Insights into Gene Regulation
Researchers have solved the three-dimensional structure of a gene repression complex that is known to play a role in cancer.
Controlling RNA in Living Cells
Modular, programmable proteins can be used to track or manipulate gene expression.
Common Class of Cancer Drugs May Not Lead to Cognitive Decline
UCLA study refutes 2015 research suggesting anthracyclines could cause memory loss, other impairments.
Scroll Up
Scroll Down
Skyscraper Banner

Skyscraper Banner
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
4,400+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!