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Xavier Barril

University of Barcelona
Catalan Institution for Research and Advanced Studies

122

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4917

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Evolution of an allosteric ligand of the epigenetic modulator SMYD3 - Retrosynthesis using an integrated biophysical and computational approach

2021
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Discovery of an allosteric ligand binding site in SMYD3 lysine methyltransferase.

2021 ChemBioChem
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Fragment-to-lead tailored in silico design

2021 Drug Discovery Today: Technologies
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Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challenge.

2021 Journal of Computer-aided Molecular Design
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Structural stability predicts the binding mode of protein-ligand complexes

2020 Journal of Chemical Information and Modeling
- Maciej Majewski
- Xavier Barril
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Extended Connectivity Interaction Features: Improving Binding Affinity Prediction Through Chemical Description.

2020 Bioinformatics
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Brain penetrant structurally targeted allosteric regulators for treating GLB1-related disorders

2020 Molecular Genetics and Metabolism
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Fluorogenic Trp(redBODIPY) cyclopeptide targeting keratin 1 for imaging of aggressive carcinomas

2020 Chemical Science
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Discovery of a novel kinase hinge binder fragment by dynamic undocking

2020
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Drugging the Fbw7 E3 Ligase with a Fragment-Based Approach

2019
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