The size matters? A computational tool to design bivalent ligands

Author:

Pérez-Benito Laura1,Henry Andrew2,Matsoukas Minos-Timotheos3,Lopez Laura1,Pulido Daniel45,Royo Miriam45,Cordomí Arnau1,Tresadern Gary6,Pardo Leonardo1

Affiliation:

1. Laboratori de Medicina Computacional, Unitat de Bioestadística, Facultat de Medicina, Universitat Autònoma de Barcelona, Bellaterra, Spain

2. Chemical Computing Group, St John’s Innovation Centre Cowley Road, Cambridge, UK

3. Department of Pharmacy, University Campus, University of Patras, School of Health Sciences, Rion, Patras, Greece

4. Combinatorial Chemistry Unit, Barcelona Science Park, Barcelona, Spain

5. Centro de Investigación Biomédica en Red-Bioingeniería Biomateriales y Nanomedicina (CIBER-BBN), Spain

6. Janssen Research and Development, Beerse, Belgium

Funder

Spanish Ministerio de Economía y Competitividad

Publisher

Oxford University Press (OUP)

Subject

Computational Mathematics,Computational Theory and Mathematics,Computer Science Applications,Molecular Biology,Biochemistry,Statistics and Probability

Reference49 articles.

1. Effect of linker length and composition on heterobivalent ligand-mediated receptor cross-talk between the A1 adenosine and beta2 adrenergic receptors;Barlow;ChemMedChem,2013

2. Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor;Bokoch;Nature,2010

3. Demonstrating in-cell target engagement using a pirin protein degradation probe (CCT367766);Chessum;J. Med. Chem,2018

4. Membrane protein simulations using AMBER force field and berger lipid parameters;Cordomi;J. Chem. Theory Comput,2012

5. Structures for G-Protein-Coupled Receptor Tetramers in Complex with G Proteins;Cordomi;Trends Biochem. Sci,2015

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