Expert system towards in silico assessment of drug-membrane crossing – MemCross

Patrick Trouillas

UMR-1248 INSERM

CBRS – Université de Limoges

1, rue du Pr Bernard Descottes

87000 Limoges

Deadline:  30/04/2019

Documents:

• Resume
• Cover Letter
• Contact for recommandation letter(s)

Funding Source:

 Pending for project/applicant acceptation by Univ. Limoges PhD School 

Sci. Rep., 2016, 6, 35987

Hepatol. Baltim. Md, 2017, 65, 631–646

Hepatology, 2014, 60, 1851–1860

Hepatol. Baltim. Md, 2009, 50, 555–564

Link to ABG

MemCross project aims at using modern molecular dynamics technique to understand and predict drug insertion in membrane. MemCross will be developed within a automatic expert system, used by the InSiliBio start-up company, about to be created. MemCross will predict xenobiotic (e.g., drugs, chemicals) insertion into membranes describing position and orientation at the atomic scale. Theoretical results will be systematically compared with respect to experimental data, including correlation to biological activities. Memcross will help decipher xenobiotic mechanisms, allowing to predict action modulation. Besides, methods will be refined to predict partition coefficient and passive permeation event across membranes. Theoretical calculations will be supported by experiments performed on lipid bilayer as well as biomimetics membranes (e.g., liposomes) in very similar condition as theoretical setup. Method devlopment will be carried out within an European network. Technology will be transfered to InSiliBio company along the project thanks to two R&D engineers recruited during the first half of MemCross.