Work

Peptidomimetics-based identification of FDA approved compounds inhibiting IRE1 activity: Simulation Data

Year: 2019

Type: dataset

Abstract: Protocols and data sets for docking and MD simulations of Methotrexate, Cefoperazone, Folinic acd and Folic acid interaction with IRE1. All docking data based on Glide (Schrödinger), and all MD simulations are based on the Gromacs software. 2D interaction maps from the initial docking of the four molecules to the four Lysine sites, and from snapshots every 100 ns of the 500 ns MD simulations of the molecules interacting with Lys599 (kinase site) and Lys907 (RNase site). 2D interaction maps produced using Schrödinger.

Source: Figshare

DOI: 10.5281/zenodo.3567650

Authors: Doultsinos, Dimitrios, Carlesso, Antonio, Chintha, Chetan, Rainot, Aurianne, Paton, James C., Paton, Adrienne W., Samali, Afshin, Chevet, Eric, Eriksson Leif, A.

Institutions: Université de Rennes, University of Gothenburg, Ollscoil na Gaillimhe – University of Galway, Université de Lorraine, The University of Adelaide

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4393745389

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