What is FAF-Drugs4 ?

FAFDrugs (Free ADME-Tox Filtering Tool) is an online service based on the FAF-Drugs program version 2 [1] and 3 [78] for filtering large compound libraries prior to in silico screening experiments or related modeling studies. A related goal is the computational prediction of some ADME-Tox properties (Adsorption, Distribution, Metabolism, Excretion and Toxicity). Additionnaly without managing the whole filtering process, FAF-Drugs has basic capabilities such as removing salts and counterions, removing duplicates or computing the ADME-Tox descriptors without filtering the database.

FAF-Drugs4 is a free toolkit to assist in silico screening experiments as well as experimental screening as it helps to select compounds for in silico / in vitro / in cellulo assays. The package rests on a combination of Python modules interfaced between the user and the OpenBabel v2.2.3 toolkit [2], via the pybel module which provides access to the OpenBabel C++ library [3] and various ChemAxon JChem plugins

FAFDrugs4, written in Python 2.7 [4], has been developed in the INSERM UMR-S 973 Unit commonly called MTi (Molécules Thérapeutiques In Silico) at the Paris Diderot University, and more than 12000 requests were submitted in 2016 from all over the world.

The optimized web-server version is available on the Mobyle Portal [16] hosted by the RPBS platform.

Below are listed recent publications which used and cited FAF-Drugs3 for their purpose :

Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS.
Capuzzi, Stephen J.et al.
J Chem Inf Model 2017 Volume: 57 Issue: 3 Pages: 417-427

Identification of novel fluorescent probes preventing PrPSc replication in prion diseases.
Zaccagnini, Ludovicaet al.
Eur J Med Chem 2017 Volume: 127 Pages: 859-873

Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
Tso, Shih-Chiaet al.
J Med Chem 2017 Volume: 60 Issue: 3 Pages: 1142-1150

Targeting Type 2 Diabetes with C-Glucosyl Dihydrochalcones as Selective Sodium Glucose Co-Transporter 2 (SGLT2) Inhibitors: Synthesis and Biological Evaluation.
Jesus, Ana R.et al.
J Med Chem 2017 Volume: 60 Issue: 2 Pages: 568-579

Counting on natural products for drug design
Rodrigues, Tiago
Nature Chemistry 2017 Volume: 8 Issue: 6 Pages: 531-541