ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
6 files

HT-SuMD: Making Molecular Dynamics Simulations Suitable for Fragment-Based Screening. a Comparative Study with NMR

preprint
submitted on 30.06.2020 and posted on 01.07.2020 by Francesca Ferrari, Maicol Bissaro, Simone Fabbian, Jessica de Almeida Roger, Stefano Mammi, Stefano Moro, Massimo Bellanda, Mattia Sturlese

In this manuscript, for the first time, we presented a fragment library and we validated its performance by comparison with a well-established technique for fragment screening as solution NMR. We were able to screen 400 different fragments producing a total of 1200 independent fragment-protein recognition pathways. As far as we know, this represents the largest screening based on Molecular dynamics ever reported. Our simulations successfully detected the true binders in the library in a prospective study, showing a notable agreement with a state-of-art screening we performed by NMR on the same dataset.

Funding

STARS Grants program, University of Padova. Project: SUMD4FBDD

PRID-J program (DSF, University of Padova). ID: stur_sid17_01

grant P-DiSC #01BIRD2018-UNIPD from the University of Padova

History

Email Address of Submitting Author

mattia.sturlese@unipd.it

Institution

University of Padova

Country

Italy

ORCID For Submitting Author

0000-0003-3944-0313

Declaration of Conflict of Interest

none

Exports

Logo branding

Exports