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ORCIDVictor Guallar
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2020 – today
- 2024
[i3]Álvaro Ciudad, Adrián Morales-Pastor, Laura Malo, Isaac Filella-Merce, Victor Guallar, Alexis Molina:
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores. CoRR abs/2406.09346 (2024)- [i2]Guillermo Bernárdez, Lev Telyatnikov, Marco Montagna, Federica Baccini, Mathilde Papillon, Miquel Ferriol Galmés, Mustafa Hajij, Theodore Papamarkou, Maria Sofia Bucarelli, Olga Zaghen, Johan Mathe, Audun Myers, Scott Mahan, Hansen Lillemark, Sharvaree P. Vadgama, Erik J. Bekkers, Tim Doster, Tegan Emerson, Henry Kvinge, Katrina Agate, Nesreen K. Ahmed, Pengfei Bai, Michael Banf, Claudio Battiloro, Maxim Beketov, Paul Bogdan, Martin Carrasco, Andrea Cavallo, Yun Young Choi, George Dasoulas, Matous Elphick, Giordan Escalona, Dominik Filipiak, Halley Fritze, Thomas Gebhart, Manel Gil-Sorribes, Salvish Goomanee, Victor Guallar, Liliya Imasheva, Andrei Irimia, Hongwei Jin, Graham Johnson
, Nikos Kanakaris, Boshko Koloski, Veljko Kovac, Manuel Lecha, Minho Lee, Pierrick Leroy, Theodore Long, German Magai, Alvaro Martinez, Marissa Masden, Sebastian Meznar, Bertran Miquel-Oliver, Alexis Molina, Alexander Nikitin, Marco Nurisso, Matt Piekenbrock, Yu Qin, Patryk Rygiel, Alessandro Salatiello, Max Schattauer, Pavel Snopov, Julian Suk, Valentina Sánchez, Mauricio Tec, Francesco Vaccarino, Jonas Verhellen, Frédéric Wantiez, Alexander Weers, Patrik Zajec, Blaz Skrlj, Nina Miolane:
ICML Topological Deep Learning Challenge 2024: Beyond the Graph Domain. CoRR abs/2409.05211 (2024) - 2023
- [j22]Anna M. Díaz-Rovira, Helena Martín, Thijs Beuming, Lucía Díaz, Victor Guallar, Soumya S. Ray:
Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures. J. Chem. Inf. Model. 63(6): 1668-1674 (2023) - [i1]Isaac Filella-Merce, Alexis Molina, Marek Orzechowski, Lucía Díaz, Yang Ming Zhu, Julia Vilalta Mor, Laura Malo, Ajay S. Yekkirala, Soumya S. Ray, Victor Guallar:
Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks. CoRR abs/2305.06334 (2023) - 2022
- [j21]Thijs Beuming, Helena Martín, Anna M. Díaz-Rovira, Lucía Díaz, Victor Guallar, Soumya S. Ray:
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures. J. Chem. Inf. Model. 62(18): 4351-4360 (2022) - 2021
- [j20]Pep Amengual-Rigo, Juan Fernández-Recio, Victor Guallar:
UEP: an open-source and fast classifier for predicting the impact of mutations in protein-protein complexes. Bioinform. 37(3): 334-341 (2021) - 2020
- [j19]Carles Perez, Daniel Soler, Robert Soliva, Victor Guallar:
FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design. J. Chem. Inf. Model. 60(3): 1728-1736 (2020) - [j18]Joan F. Gilabert, Oriol Gracia Carmona, Anders Hogner, Victor Guallar:
Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models. J. Chem. Inf. Model. 60(11): 5529-5539 (2020)
2010 – 2019
- 2018
- [j17]Pere-Pau Vázquez, Pedro Hermosilla, Victor Guallar, Jorge Estrada, Àlvar Vinacua:
Visual Analysis of protein-ligand interactions. Comput. Graph. Forum 37(3): 391-402 (2018) - [j16]Martin Kotev, Rosalia Pascual, Carmen Almansa, Victor Guallar, Robert Soliva:
Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case. J. Chem. Inf. Model. 58(8): 1707-1715 (2018) - 2017
- [j15]Martin Kotev, Pilar Manuel-Manresa, Elsa Hernando, Vanessa Soto-Cerrato, Modesto Orozco, Roberto Quesada, Ricardo Pérez-Tomás, Victor Guallar:
Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs. J. Chem. Inf. Model. 57(8): 2089-2098 (2017) - [j14]Gudrun Gygli, Maria Fátima Lucas, Victor Guallar, Willem J. H. van Berkel:
The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths. PLoS Comput. Biol. 13(10) (2017) - [j13]Pedro Hermosilla, Jorge Estrada, Victor Guallar, Timo Ropinski, Àlvar Vinacua, Pere-Pau Vázquez:
Physics-Based Visual Characterization of Molecular Interaction Forces. IEEE Trans. Vis. Comput. Graph. 23(1): 731-740 (2017) - [j12]Pedro Hermosilla, Michael Krone, Victor Guallar, Pere-Pau Vázquez, Àlvar Vinacua, Timo Ropinski:
Interactive GPU-based generation of solvent-excluded surfaces. Vis. Comput. 33(6-8): 869-881 (2017) - 2016
- [j11]Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez:
High quality illustrative effects for molecular rendering. Comput. Graph. 54: 113-120 (2016) - [j10]Israel Cabeza de Vaca, Sandra Acebes, Victor Guallar:
Ecoupling server: A tool to compute and analyze electronic couplings. J. Comput. Chem. 37(18): 1740-1745 (2016) - [j9]Ali Hosseini, Andreu Alibés, Marc Noguera-Julian, Víctor A. Gil, Roger Paredes, Robert Soliva, Modesto Orozco, Victor Guallar:
Computational Prediction of HIV-1 Resistance to Protease Inhibitors. J. Chem. Inf. Model. 56(5): 915-923 (2016) - [j8]Robin Skånberg, Pere-Pau Vázquez, Victor Guallar, Timo Ropinski:
Real-Time Molecular Visualization Supporting Diffuse Interreflections and Ambient Occlusion. IEEE Trans. Vis. Comput. Graph. 22(1): 718-727 (2016) - 2015
- [c1]Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez:
Instant Visualization of Secondary Structures of Molecular Models. VCBM 2015: 51-60 - 2014
- [j7]Santiago Esteban-Martín, Robert Bryn Fenwick, Jörgen Ådén, Benjamin P. Cossins, Carlos W. Bertoncini, Victor Guallar, Magnus Wolf-Watz, Xavier Salvatella:
Correlated Inter-Domain Motions in Adenylate Kinase. PLoS Comput. Biol. 10(7) (2014) - 2013
- [j6]Víctor A. Gil, Victor Guallar:
pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling. Bioinform. 29(18): 2363-2364 (2013) - [j5]Armin Madadkar-Sobhani, Victor Guallar:
PELE web server: atomistic study of biomolecular systems at your fingertips. Nucleic Acids Res. 41(Webserver-Issue): 322-328 (2013) - [j4]Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar:
In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase - Cytochrome c. PLoS Comput. Biol. 9(3) (2013) - 2011
- [j3]Benjamin P. Cossins, Matthew P. Jacobson, Victor Guallar:
A New View of the Bacterial Cytosol Environment. PLoS Comput. Biol. 7(6) (2011) - 2010
- [j2]Kenneth W. Borrelli, Benjamin P. Cossins, Victor Guallar:
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility. J. Comput. Chem. 31(6): 1224-1235 (2010)
2000 – 2009
- 2005
- [j1]Art E. Cho, Victor Guallar, Bruce J. Berne, Richard A. Friesner:
Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach. J. Comput. Chem. 26(9): 915-931 (2005)
Coauthor Index
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