vls3d.com: directory of tools & databases collected over 10 years

Computational Approaches and "Free" Resources to Assist Drug Discovery, Chemical Biology & Precision Medicine

IF you have no time to read please go to the SHORTLIST page
Keywords: in silico drug design, virtual screening, bioinformatics, molecular interactions, ADME-Tox, docking, amino-acid variations, compound collections, chemical space, QSAR, binding pockets & hot-spots, data mining, big data...
Philosophy: Find the tools you need for your project
How ? In the section Computational Biology and Chemistry about 2900 tools (online & standalone) & databases/datasets, organized in different tables, collected over a decade that assist drug discovery, chemical biology & research in the field of pathophysiology & precision medicine. Tools are grouped into 3 main categories: Chemoinformatics, Related tools and Bioinformatics. The same software/database can be in different tables.
History: ~400 "free" tools and databases were first published by Villoutreix et al. in Curr Protein Pept Sci. 2007, 8:381-411. When this site was launched in 2006, the focus was essentially on Virtual Ligand Screening and structural (3D) bioinformatics, thus the name VLS3D. Since then, some related topics have been added.

Nota Bene: If this site is helpful for your work, please cite: Villoutreix et al. Drug Discovery Today 2013, 18:1081-9
I'll do my best to remove dead content twice a year. Bruno Villoutreix

Last update Aug 14 2017

Explore

In one click

BIOINFORMATICS

RELATED TOOLS

CHEMOINFORMATICS

New tools

Examples of nice tools reported by computational groups around the globe in August 2017

Bioinformatics:

LigQ (pockets and ligands, the tool also belongs to the chemoinformatics section)

pyDockRescoring IRaPPA (PPI docking - rescoring)

3DBIONOTES-WS (annotate homology models with biological data)

DelPhiForce (electrostatics between two macromolecules)

Chemoinformatics:

FAF-Drugs4 (ADMET prediction, compound preparation, FAF-QED in press Bioinformatics)

PUMA (chemical space statistics, analysis, PCA, etc.)

HybridSim (ligand-based VLS, combine 2D and 3D approaches)

Probes & Drugs portal

Bruno Villoutreix

About me

+20

Years experience in the field of in silico molecular medicine

+2900

Databases and software packages listed on this website

~500k

Visitors since the site was launched in 2006

+180

Articles and reviews

+10

Book chapters

46

H-Index Google scholar

+20

Chemical probes identified

1

anti-metastatic molecule designed in silico now in clinical trial

7

Patents, mainly in the field of cancer

I have been working at the interface between molecular medicine (mainly cancer, the complement system and blood coagulation), and structural bioinformatics and chemoinformatics for over 20 years in different countries (mainly 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 head of the research unit U973.

I study many undrugged targets and mechanisms such as those involving protein-protein interactions and transient protein-membrane interactions using different types of known and novel in silico approaches, in collaboration with experimental teams located in France and abroad...

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In silico drug design

Introduction

Teaching

I teach some master and PhD courses in the field of drug design, blood coagulation, structure-based virtual screening, ADME-tox predictions, protein modeling...

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Some concepts & tools

There are many in silico tools that can be used: ADMET predictions, searching for binding pockets, investigate protein-protein interaction networks, drug repositioning, protein modeling, grafting sugar onto a protein structure, peptide docking, systems pharmacology, adverse drug reactions, annotated compound collections, virtual screening, analysis of point mutations observed in patients, protein docking...

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