Nota Bene: If this site is helpful for your work, please cite: Villoutreix et al. Drug Discovery Today 2013, 18:1081-9 or Singh, Chaput and Villoutreix, Briefings in Bioinformatics.
I'll do my best to remove dead content twice a year. If you see missing tools, send me email. For consulting see the About Me menu bar.
Last update April 10, 2021
DRDOCK (docking FDA approved drugs)
DeepFrag (lead optimization)
ThermoMutDB (thermodynamic database)
DeepCys (predict Cysteine functions)
CoV3D (database of high resolution coronavirus protein structures)
PROTAC-DB (database of PROTACs)
ASFP (AI for scoring)
EDock-ML (ensemble docking and AI scoring)
FRAGSITE (virtual screening)
MarkerDB (pre-clinical molecular biomarkers)
RNA-MoIP (RNA 3D structure)
PROMISCUOUS 2.0 (repositioning)
CovalentInDB (Covalent binders)
PK-DB (pharmacokinetics database)
Scaffold Keys (Bioisosteric Search)
MSLDOCK (flexible ligand docking)
GNINA (docking with deep learning)
AIDrugApp (AI for Covid-19)
AnnapuRNA (scoring function for RNA-drug interaction)
DECIMER-Segmentation (extract chemistry from PDF)
ZINC Express (purchasing compounds via Zinc)
I have been working at the interface between molecular medicine (mainly cancer, the complement system and blood coagulation), structural bioinformatics and chemoinformatics for over 20 years in different countries (USA, Finland, Sweden, France), in the private and academic sectors.
I am research director at the Inserm Institute (the French National Institute of Health and Medical Research is a public scientific and technological institute which operates under the joint authority of the French Ministry of Health and French Ministry of Research) and was head of the research unit U973 in Paris between 2009 and 2018. 2019-2020 I worked in a drug discovery unit, U1177, in Lille and now, in INSERM unit 1141, Robert-Debré Hospital, Paris - France.
I study undrugged targets and mechanisms such as those involving protein-protein interactions and transient protein-membrane interactions using different types of in silico approaches, in collaboration with experimental and clinical teams located in France and abroad...The approach/project involves/includes Integrative Computational Pharmacology, Data Mining & Knowledge Discovery
Since 2003, I have been a consultant for biotechnology and pharmaceutical companies as well as for academic research groups and institutes...
In the post-genomic era, informatics technologies play a major role in medical research and pharmaceutical sciences and have become increasingly important in data management, lead-compound identification and in enhancing our understanding of the health and disease states (bioinformatics, chemoinformatics, data mining, dataviz, network...)...
The idea is to have very short scripts or one line codes, very simple ones to perform some simple tasks on chemistry and protein (or other) files