A virtual screening approach to antiparasitics drug discovery

 

FAIRMol Dock

Compact docking workspace for target-by-target pose review, receptor-aware calculations, SASA status checks, and ligand prioritization.

link to the FAIRMol Dock 

https://fairmoldockdb.molekule.net/ui

Docking compounds from databases against 22 antiparasitic targets!

A paradigm shift associated research activity!

This OneHealthDrugs Action project (OHD:LUB) stems from the collaboration between research teams at the University of Ljubljana, the University of Mariboru and the University of Modena and Reggio Emilia (simulation team). Associated efforts come from OHD1 target collection activity and OHD database curation. Trypanosomatid targets, identified by OHD COST Action participants and collected in the OHD Target collection (OHD1 project), were selected for virtual screening against compounds from the OHD database and other selected libraries (both commercial vendors and internal collections from project proposers). The resulting priority lists were then strategically filtered using ecotoxicology-linked criteria and the Green Drug Score (GDS). These shortlists will be delivered to the proposers for the development of subsequent medicinal chemistry projects."

 

Guidelines for the proposers/users/applicants

The guidelines represents the document to be signed for receiving the results from the Simulation Team.

This document, once signed, should be sent to the following addresses:

crtomir.podlipnik@fkkt.uni-lj.si

mariapaola.costi@unimore.it

COST
What is COST?

COST (European Cooperation in Science and Technology) is a funding agency for research and innovation networks. The COST ACTIONS help connect research initiatives across Europe and enable scientists to grow their ideas by sharing them with their peers. This boosts their research, career and innovation.

OneHealthdrugs CA21111
Title:

One Health drugs against parasitic vector borne diseases in Europe and beyond

Acronym:

OneHealthdrugs

Start date of the Action:

24/10/2022

End date of the Action:

23/10/2026

CSO approval date:

27/05/2022

Memorandum of Understanding (MoU)

Download file

Contact Points
Chair:

Maria Paola Costi

Vice-Chair:

Anabela Cordeiro da Silva

COST staff

Scientific Officer:
Wioleta Walentowska
Administrative Officer:
Nathalie Warenghien

Administrative Team

Maria Cristina Notarsanto
Maria Esposito and Laura Leonardi