User: Thomas Duigou

Name: Thomas Duigou

Joined: Wednesday 07 June 2017 11:36:28 (UTC)

Last seen: Friday 08 November 2024 10:04:54 (UTC)

Email (public): thomas.duigou [at] inrae.fr

Website: Not specified

Location: Paris, France

0 Friends

1 Group (admin)

0 Groups (member)

4 Files

5 Packs

8 Workflows

2 Favourites

Thomas Duigou has been credited 17 times

Thomas Duigou has an average rating of:

0.0 / 5

(0 ratings in total)

for their items

Description/summary not set

Other contact details:

Not specified

Interests:

Not specified

Field/Industry: Biotechnology

Occupation/Role(s): Research engineer

Organisation(s):

Not specified

Note: some items may not be visible to you, due to viewing permissions.

Creator

Thomas Duigou

View

Download

Pack #4 - Metabolome completion and metabolomics

Created: 2017-06-30 16:36:44 | Last updated: 2017-12-19 10:22:42

This pack provides part of the supporting material for:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9The pack contains (i) the RetroPath2.0-Mods-metabolomics workflow as well as (ii) all the associated data for the metabolome completion use case (see the main text for details, section 2.4 Metabolome completion and metabolo...

2 items in this pack

Comments: 0 | Viewed: 55 times | Downloaded: 18 times

Tags:

Creator

Thomas Duigou

View

Download

Pack #3 - Search for molecules maximizing biological...

Created: 2017-06-30 16:33:44 | Last updated: 2017-12-19 10:22:03

This pack provides part of the supporting material for:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9The pack contains (i) the RetroPath2.0-Mods-iQSAR workflow for the search of molecules of interest, (ii) the QSAR-model-aminoglycosides workflow that build a QSAR model for predicting the antibacterial activity, and (iii) t...

3 items in this pack

Comments: 0 | Viewed: 52 times | Downloaded: 22 times

Tags:

Creator

Thomas Duigou

View

Download

Pack #2 - Isomer enumeration (isomer transformation ...

Created: 2017-06-30 16:31:31 | Last updated: 2017-12-19 10:21:41

This pack provides part of the supporting material for:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9The pack contains (i) the RetroPath2.0-Mods-isomer-transformation worklfow, (ii) data for the enumeration of alkane isomers using the isomer transformation algorithm (see the main text for details, section 2.1 Isomer enumer...

5 items in this pack

Comments: 0 | Viewed: 57 times | Downloaded: 18 times

Tags:

Creator

Thomas Duigou

View

Download

Pack #1 - Isomer enumeration (canonical augmentation...

Created: 2017-06-30 16:29:21 | Last updated: 2017-12-19 10:20:58

This pack provides part of the supporting material for:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9The pack contains the (i) RetroPath2.0-Mods-isomer-augmentation worklfow as well as (ii) the associated data for the enumeration of isomers using the canonical augmentation algorithm (see the main text for details, section ...

2 items in this pack

Comments: 0 | Viewed: 73 times | Downloaded: 21 times

Tags:

Creator

Thomas Duigou

View

Download

KNIME workflows and associated data from Koch et. al...

Created: 2017-06-29 17:26:00 | Last updated: 2017-12-19 10:19:21

The pack provides the KNIME workflows and associated data from:Koch M, Duigou T, Carbonell P, Faulon JL. Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0. Journal of Cheminformatics, 9:64, 2017. https://doi.org/10.1186/s13321-017-0252-9Please browse the linked packs below.

4 items in this pack

Comments: 0 | Viewed: 64 times | Downloaded: 28 times

Tags:

What is this?

Linked Data

Non-Information Resource URI:

Alternative Formats