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[ccp4bb] UnityMol urgently looking for PhD candidates

Dear Colleagues,
We urgently are looking for a PhD candidate for the attached proposal. 
It involves UnityMol and the idea of crowdsourcing for drug design.
Please do send potential candidates our way :)
Thank you very much,

Depiction of molecular fragments, their properties and chemical space 
for citizen science drug discovery

Project description out with the design of the UnityMol platform Citizen science has become more abundant (unitymol.sourceforge.net) and the proof-of- during the past decade. A striking example is concept serious game DocMolecules thescientificdiscoveryg ame Foldit,anonline(https://youtu.be/5x2nazXoiKw), providing a 3D jigsaw puzzle where players are invited to solid foundation for this project.shake and wiggle the 3D structure of proteins in order to find the most stable conformations. The project has brought biological results and lead to collaborative development of new algorithms. The type of problem Foldit is tackling shares similarities, in terms of complexity, with drug design, justifying to undertake a citizen science approach to rational drug design.

The goal of the project is to develop a serious game that will allow the player to participate in human-centered rational drug design.  The problem of optimization of drugs is complicated to undertake automatically because the chemical landscape that needs to be explored is multidimensional and the modifications do not sum up in a linear way. Challenges resemble those in protein folding, where foldit has shown that human analysis and intuition surpass computer algorithms. The scientific field to be explored comprises molecular structure, nonbonded interactions (between drug and target) and rational drug design.

A crucial step is to tackle the representation of chemical properties and space to guide players.  The project involves the following:- Representation of chemical properties and fragments. This feature will allow the player to intuitively apprehend 3D and 2D properties.- Definition of druggable fragments space. Definition of suitable fragments for each type of drug-target interaction.- Representation of the chemical space as a 2D map to be included in the game. This feature will allow the players to expand chemical space in the direction of unexplored possibilities and should facilitate collective intelligence.

Closing date:   25 March 2017

Attachment: AnnoncePhd.pdf
Description: AnnoncePhd.pdf

 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden@smplinux.de      -      http://www.baaden.ibpc.fr
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217