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, hit2lead, virtual screening, bioinformatics, molecular interactions, ADME-Tox, docking, aa variations, chemical space, QSAR, binding pockets & hot-spots, data mining, machine learning, big data...
Philosophy: Find the tools you need for your project
How ? In the section Computational Biology and Chemistry about 3300 tools (online & standalone) & databases/datasets, collected over a decade, are organized in different tables. Tools are grouped into 3 main categories: Chemoinformatics, Related tools and Bioinformatics. To make it easier, I now tend to add tools directly in the shortlist page.
History: ~500 links were first published by Villoutreix et al. in Curr Protein Pept Sci. 2007, 8:381-411 & Curr Protein Pept Sci. 2002, 3:341-364. When this site was launched, the focus was on Virtual Ligand Screening and structural (3D) bioinformatics, thus the name VLS3D. Since then, other 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. If you see missing tools, send me email. Also, for consulting, contact me via email... see the About Me menu bar.

Last update May 22 2019

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In one click

BIOINFORMATICS

RELATED TOOLS

CHEMOINFORMATICS

New tools

Examples of tools reported by computational groups worldwide May 2019

Bioinformatics:

DOGMA (proteome and transcriptome quality assessment)

MAFFT-DASH (sequence - structural alignments)

LOMETS2 (protein meta-threading server)

MERMAID (coarse-grained protein dynamics)

HawkDock (PPI MM/GBSA refinement)

DaReUS-Loop (protein loop modeling)

Chemoinformatics:

NP-Scout (predict Natural Product-Likeness)

CuDDI (drug-drug interaction and text mining)

MolTarPred (ligand-profiling)

BRUSELAS (ligand-based screening)

MedusaDock 2.0 (protein-ligand docking)

Bruno Villoutreix

About me

~25

Years of experience

~3245

Databases and software packages listed on this website

~550 000

Visitors since the site was launched in 2006

~230

Articles & Reviews

12

Book chapters

51

H-Index Google scholar

~20

Chemical "probes" identified

1

anti-metastatic molecule designed in silico now in phase II 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 (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. In 2019 I am now working in a drug discovery unit, U1177, in Lille.

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...

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In silico drug design

Introduction

Consulting

Since 2003, I have been a consultant for biotechnology and pharmaceutical companies as well as for academic research groups and institutes...

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Some concepts & tools

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...)...

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