Computational Approaches to Assist Drug Discovery & Precision Medicine


Hello, I'm Bruno Villoutreix, senior research director at INSERM, Paris, France. Welcome to this website. I have been collecting & analyzing tools and databases that can assist early stage drug discovery using Open-Source Intelligence (OSINT) strategies. You should be able to interact with this website using local LLMs and RAG. I will be modifying the structure of the pages to facilitate the process.

  • Keywords: drug discovery, virtual screening, structural bioinformatics, computational pharmacology, ADME-Tox, mutations/variations, machine learning/AI...
  • Philosophy: Find the tools/data for your project
  • How: URLs for online, standalone and databases/datasets have been collected over two decades
  • History: ~500 links were first published by Villoutreix et al. 2007. The focus was initially on Virtual Ligand Screening and structural (3D) bioinformatics (VLS3D)

Nota Bene: If helpful for your work, please cite: Singh, Chaput and Villoutreix. Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace. Briefings in Bioinformatics, 2021.

Of possible interest: a minireview by Singh et al., Drug discovery and development: introduction to the general public and patient groups. Front. Drug Discov., May 2023.

My achievements in a few numbers

~30

YEARS OF EXPERIENCE

~4500

DATABASES AND SOFTWARE PACKAGES LISTED

~800 000

VISITORS SINCE LAUNCHED

~240

ARTICLES & REVIEWS

12

BOOK CHAPTERS

63 / 12875

H-INDEX / CITATIONS GOOGLE

~15

CHEMICAL "PROBES" IDENTIFIED

1

ANTI-METASTATIC MOLECULE DESIGNED IN SILICO IN PHASE II

3

3 REPURPOSED DRUGS TESTED IN ANIMAL MODELS

14 + 5

14 PATENTS & 5 SOFTWARE PACKAGES