Timeline

Olivier Sperandio

Group Leader

12 Jul 2024

event

Save the date ! 3rd Drug Discovery & Screening Symposium – “Vaccines and Therapeutics” – an ATC-DDS initiative

20 Apr 2024

publication

A comprehensive dataset of protein-protein interactions and ligand binding pockets for advancing drug discovery

09 Dec 2022

event

Excellence in Molecular Design – A joint French Society for Medicinal Chemistry, Evotec & Institut Pasteur Symposium

11 Sep 2022

project

Energir: Energy dependent iron import by Gram-negative bacteria

04 Apr 2022

project

TheraEPI

26 Jan 2022

publication

Characterization of the Interaction Domains between the Phosphoprotein and the Nucleoprotein of Human Metapneumovirus.

15 Dec 2021

publication

InDeep: 3D fully convolutional neural networks to assist in silico drug design on protein-protein interactions.

14 Apr 2021

publication

Phylogenetic analysis of Harmonin homology domains.

04 Feb 2021

publication

New machine learning and physics-based scoring functions for drug discovery.

08 Jan 2021

publication

The iPPI-DB initiative: a community-centered database of protein-protein interaction modulators.

22 Apr 2020

publication

Fr-PPIChem: An academic compound library dedicated to protein-protein interactions

17 Jul 2019

project

AntiBronchio

31 Jul 2018

tool

Chem-REST

21 Mar 2018

project

TARGETBONE

27 Sep 2017

publication

Privileged Substructures to Modulate Protein-Protein Interactions

14 Oct 2016

tool

iPPI-DB Initiative

01 Jun 2016

project

PPI-Chem

30 May 2016

team

Chemoinformatics and proteochemometrics

01 Apr 2016

publication

Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors

24 Nov 2015

publication

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

03 Oct 2015

publication

Stabilization of protein-protein interaction complexes through small molecules

01 Oct 2015

publication

iPPI-DB: an online database of modulators of protein-protein interactions

11 May 2015

team

Structural Bioinformatics

16 Apr 2015

publication

FAF-Drugs3: a web server for compound property calculation and chemical library design

08 Apr 2015

publication

MTiOpenScreen: a web server for structure-based virtual screening

08 Apr 2015

publication

[Chemical libraries dedicated to protein-protein interactions]

05 Mar 2015

publication

In silico design of low molecular weight protein-protein interaction inhibitors: Overall concept and recent advances

17 Oct 2014

publication

Which three-dimensional characteristics make efficient inhibitors of protein-protein interactions?

02 Jun 2014

publication

Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology

28 May 2014

publication

Ligand efficiency driven design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging, and linking approaches

08 May 2014

publication

Identification of Small Inhibitory Molecules Targeting the Bfl-1 Anti-Apoptotic Protein That Alleviates Resistance to ABT-737

04 Apr 2014

publication

Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-β hydrolysis

25 Jan 2014

publication

Identification of novel small molecule inhibitors of activated protein C

13 Nov 2013

publication

Rational design of small molecules targeting the C2 domain of coagulation factor VIII

30 Aug 2013

publication

Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group

03 Jul 2013

publication

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

20 Jun 2013

publication

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction

14 Jun 2013

publication

Computational analysis of protein-protein interfaces involving an alpha helix: insights for terphenyl-like molecules binding

17 May 2013

publication

iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein-protein interactions

01 Jan 2013

publication

1,2,4-Oxadiazoles identified by virtual screening and their non-covalent inhibition of the human 20S proteasome

13 Jul 2012

publication

Thymoquinone as an anticancer agent: evidence from inhibition of cancer cells viability and invasion in vitro and tumor growth in vivo

01 Jan 2012

publication

Editorial: Toward the design of drugs on protein-protein interactions

01 Jan 2012

publication

A leap into the chemical space of protein-protein interaction inhibitors

02 Jun 2011

publication

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections

27 Aug 2010

publication

New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold

03 Aug 2010

publication

Tensin2 reduces intracellular phosphatidylinositol 3,4,5-trisphosphate levels at the plasma membrane

04 Jun 2010

publication

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

18 Mar 2010

publication

How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

05 Mar 2010

publication

Designing focused chemical libraries enriched in protein-protein interaction inhibitors using machine-learning methods

18 Jan 2010

publication

In silico studies of blood coagulation proteins: from mosaic proteases to nonenzymatic cofactor inhibitors

05 Dec 2009

publication

Rationalizing the chemical space of protein-protein interaction inhibitors

11 Aug 2009

publication

Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity

08 May 2009

publication

wwLigCSRre: a 3D ligand-based server for hit identification and optimization

21 Oct 2008

publication

MED-3DMC: a new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space

24 Sep 2008

publication

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

01 Apr 2008

publication

In silico-in vitro screening of protein-protein interactions: towards the next generation of therapeutics

10 Mar 2008

publication

Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments

01 Aug 2007

publication

Free resources to assist structure-based virtual ligand screening experiments

23 Jul 2007

publication

Design of protein membrane interaction inhibitors by virtual ligand screening, proof of concept with the C2 domain of factor V

04 May 2007

publication

MED-SuMoLig: a new ligand-based screening tool for efficient scaffold hopping

01 Oct 2006

publication

Receptor-based computational screening of compound databases: the main docking-scoring engines

01 Mar 2002

publication

A little guide for advanced search:

Save the date ! 3rd Drug Discovery & Screening Symposium – “Vaccines and Therapeutics” – an ATC-DDS initiative

A comprehensive dataset of protein-protein interactions and ligand binding pockets for advancing drug discovery

Excellence in Molecular Design – A joint French Society for Medicinal Chemistry, Evotec & Institut Pasteur Symposium

Energir: Energy dependent iron import by Gram-negative bacteria

TheraEPI

Characterization of the Interaction Domains between the Phosphoprotein and the Nucleoprotein of Human Metapneumovirus.

InDeep: 3D fully convolutional neural networks to assist in silico drug design on protein-protein interactions.

Phylogenetic analysis of Harmonin homology domains.

New machine learning and physics-based scoring functions for drug discovery.

The iPPI-DB initiative: a community-centered database of protein-protein interaction modulators.

Fr-PPIChem: An academic compound library dedicated to protein-protein interactions

AntiBronchio

Chem-REST

TARGETBONE

Privileged Substructures to Modulate Protein-Protein Interactions

iPPI-DB Initiative

PPI-Chem

Chemoinformatics and proteochemometrics

Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

Stabilization of protein-protein interaction complexes through small molecules

iPPI-DB: an online database of modulators of protein-protein interactions

Structural Bioinformatics

FAF-Drugs3: a web server for compound property calculation and chemical library design

MTiOpenScreen: a web server for structure-based virtual screening

[Chemical libraries dedicated to protein-protein interactions]

In silico design of low molecular weight protein-protein interaction inhibitors: Overall concept and recent advances

Which three-dimensional characteristics make efficient inhibitors of protein-protein interactions?

Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology

Ligand efficiency driven design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging, and linking approaches

Identification of Small Inhibitory Molecules Targeting the Bfl-1 Anti-Apoptotic Protein That Alleviates Resistance to ABT-737

Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-β hydrolysis

Identification of novel small molecule inhibitors of activated protein C

Rational design of small molecules targeting the C2 domain of coagulation factor VIII

Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction

Computational analysis of protein-protein interfaces involving an alpha helix: insights for terphenyl-like molecules binding

iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein-protein interactions

1,2,4-Oxadiazoles identified by virtual screening and their non-covalent inhibition of the human 20S proteasome

Thymoquinone as an anticancer agent: evidence from inhibition of cancer cells viability and invasion in vitro and tumor growth in vivo

Editorial: Toward the design of drugs on protein-protein interactions

A leap into the chemical space of protein-protein interaction inhibitors

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections

New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold

Tensin2 reduces intracellular phosphatidylinositol 3,4,5-trisphosphate levels at the plasma membrane

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

Designing focused chemical libraries enriched in protein-protein interaction inhibitors using machine-learning methods

In silico studies of blood coagulation proteins: from mosaic proteases to nonenzymatic cofactor inhibitors

Rationalizing the chemical space of protein-protein interaction inhibitors

Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity

wwLigCSRre: a 3D ligand-based server for hit identification and optimization

MED-3DMC: a new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

In silico-in vitro screening of protein-protein interactions: towards the next generation of therapeutics

Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments

Free resources to assist structure-based virtual ligand screening experiments

Design of protein membrane interaction inhibitors by virtual ligand screening, proof of concept with the C2 domain of factor V

MED-SuMoLig: a new ligand-based screening tool for efficient scaffold hopping

Receptor-based computational screening of compound databases: the main docking-scoring engines

Theoretical study of fast repair of DNA damage by cistanoside C and analogs: mechanism and docking