+ Site Statistics
References:
52,654,530
Abstracts:
29,560,856
PMIDs:
28,072,755
+ Search Articles
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ PDF Full Text
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Translate
+ Recently Requested

FAF-Drugs3: a web server for compound property calculation and chemical library design



FAF-Drugs3: a web server for compound property calculation and chemical library design



Nucleic Acids Research 43(W1): W200-W207



Drug attrition late in preclinical or clinical development is a serious economic problem in the field of drug discovery. These problems can be linked, in part, to the quality of the compound collections used during the hit generation stage and to the selection of compounds undergoing optimization. Here, we present FAF-Drugs3, a web server that can be used for drug discovery and chemical biology projects to help in preparing compound libraries and to assist decision-making during the hit selection/lead optimization phase. Since it was first described in 2006, FAF-Drugs has been significantly modified. The tool now applies an enhanced structure curation procedure, can filter or analyze molecules with user-defined or eight predefined physicochemical filters as well as with several simple ADMET (absorption, distribution, metabolism, excretion and toxicity) rules. In addition, compounds can be filtered using an updated list of 154 hand-curated structural alerts while Pan Assay Interference compounds (PAINS) and other, generally unwanted groups are also investigated. FAF-Drugs3 offers access to user-friendly html result pages and the possibility to download all computed data. The server requires as input an SDF file of the compounds; it is open to all users and can be accessed without registration at http://fafdrugs3.mti.univ-paris-diderot.fr.

(PDF emailed within 0-6 h: $19.90)

Accession: 057851957

Download citation: RISBibTeXText

PMID: 25883137

DOI: 10.1093/nar/gkv353


Related references

GPU accelerated chemical similarity calculation for compound library comparison. Journal of Chemical Information and Modeling 51(7): 1521-1527, 2011

Oriented substituent pharmacophore PRopErtY space (OSPPREYS): a substituent-based calculation that describes combinatorial library products better than the corresponding product-based calculation. Journal of Molecular Graphics and Modelling 18(4-5): 383-403, 2001

The RCI server: rapid and accurate calculation of protein flexibility using chemical shifts. Nucleic Acids Research 35(Web Server Issue): W531-W537, 2007

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections. Bioinformatics 27(14): 2018-2020, 2011

Property-based design of GPCR-targeted library. Journal of Chemical Information and Computer Sciences 42(6): 1332-1342, 2002

Compound library design for target families. Methods in Molecular Biology 575: 21-46, 2010

RaptorX-Property: a web server for protein structure property prediction. Nucleic Acids Research 44(W1): W430-W435, 2017

Dissimilarity-based compound selection for library design. Ghose, Arup K , Reprint Author, Viswanadhan, Vellarkad N , Reprint Author Combinatorial library design and evaluation: Principles, software tools, and applications in drug discovery: 379-398, 2001

Structure-based and property-compliant library design of 11β-HSD1 adamantyl amide inhibitors. Methods in Molecular Biology 685: 191-215, 2011

Rational principles of compound selection for combinatorial library design. Combinatorial Chemistry & High Throughput Screening 5(2): 111-123, 2002

Topography-biased compound library design: the shape of things to come?. Drug Discovery Today 12(21-22): 948-952, 2007

Design of high-quality compound library and open innovation. Nihon Yakurigaku Zasshi. Folia Pharmacologica Japonica 149(4): 180-185, 2017

Design, synthesis, and biological evaluation of a biyouyanagin compound library. Proceedings of the National Academy of Sciences of the United States of America 108(17): 6715-6720, 2011

Design of a general-purpose European compound screening library for EU-OPENSCREEN. Chemmedchem 9(10): 2309-2326, 2015

Solid-phase compound library synthesis in drug design and development. Current Opinion in Drug Discovery and Development 5(4): 594-605, 2002