Victor Guallar

33 papers Journal 31Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Effective Resistance Rewiring: A Simple Topological Correction for Over-Squashing.
CoRR
Bertran Miquel-Oliver, Manel Gil-Sorribes, Victor Guallar, Alexis Molina
2026 J jnl
Tensor-DTI: Enhancing Biomolecular Interaction Prediction with Contrastive Embedding Learning.
CoRR
Manel Gil-Sorribes, Julia Vilalta Mor, Isaac Filella-Merce, Robert Soliva, Álvaro Ciudad, Victor Guallar, Alexis Molina
2025 J jnl
Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation.
CoRR
Julia Vilalta Mor, Alexis Molina, Laura Ortega Varga, Isaac Filella-Merce, Victor Guallar
2025 J jnl
How Feasible Is Docking of PROTACs to POI-E3L Complexes? Testing Physics-Based and ML-Based Docking Tools.
J. Chem. Inf. Model.
Roberto Jiménez-Boi, Raúl Miñán, Chiara Pallara, Estrella Lozoya, Victor Guallar, Alexis Molina, Robert Soliva
2025 J jnl
TopoBench: A Framework for Benchmarking Topological Deep Learning.
J. Data-centric Mach. Learn. Res.
Lev Telyatnikov, Guillermo Bernárdez, Marco Montagna, Mustafa Hajij, Martin Carrasco, Pavlo Vasylenko, Mathilde Papillon, Ghada Zamzmi, Michael T. Schaub, Jonas Verhellen, Pavel Snopov, Bertran Miquel-Oliver, Manel Gil-Sorribes, Alexis Molina, Victor Guallar, Theodore Long, Julian Suk, Patryk Rygiel, Alexander V. Nikitin, Giordan Escalona, Michael Banf, Dominik Filipiak, Liliya Imasheva, Max Schattauer, Alvaro L. Martinez, Halley Fritze, Marissa Masden, Valentina Sánchez, Manuel Lecha, Andrea Cavallo, Claudio Battiloro, Matthew Piekenbrock, Mauricio Tec, George Dasoulas, Nina Miolane, Simone Scardapane, Theodore Papamarkou
2025 J jnl
aMLProt: an automated machine learning library for protein applications.
Bioinform.
Ruite Xiang, Christian Domínguez-Dalmases, Albert Cañellas-Solé, Victor Guallar
2024 — conf
ICML Topological Deep Learning Challenge 2024: Beyond the Graph Domain.
GRaM
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 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
2024 J jnl
ICML Topological Deep Learning Challenge 2024: Beyond the Graph Domain.
CoRR
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
2024 J jnl
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores.
CoRR
Álvaro Ciudad, Adrián Morales-Pastor, Laura Malo, Isaac Filella-Merce, Victor Guallar, Alexis Molina
2023 J jnl
Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures.
J. Chem. Inf. Model.
Anna M. Díaz-Rovira, Helena Martín, Thijs Beuming, Lucía Díaz, Victor Guallar, Soumya S. Ray
2023 J jnl
Optimizing Drug Design by Merging Generative AI With Active Learning Frameworks.
CoRR
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
2022 J jnl
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.
J. Chem. Inf. Model.
Thijs Beuming, Helena Martín, Anna M. Díaz-Rovira, Lucía Díaz, Victor Guallar, Soumya S. Ray
2021 J jnl
UEP: an open-source and fast classifier for predicting the impact of mutations in protein-protein complexes.
Bioinform.
Pep Amengual-Rigo, Juan Fernández-Recio, Victor Guallar
2020 J jnl
Combining Monte Carlo and Molecular Dynamics Simulations for Enhanced Binding Free Energy Estimation through Markov State Models.
J. Chem. Inf. Model.
Joan F. Gilabert, Oriol Gracia Carmona, Anders Hogner, Victor Guallar
2020 J jnl
FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design.
J. Chem. Inf. Model.
Carles Perez, Daniel Soler, Robert Soliva, Victor Guallar
2018 J jnl
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.
Martin Kotev, Rosalia Pascual, Carmen Almansa, Victor Guallar, Robert Soliva
2018 J jnl
Visual Analysis of protein-ligand interactions.
Comput. Graph. Forum
Pere-Pau Vázquez, Pedro Hermosilla, Victor Guallar, Jorge Estrada, Àlvar Vinacua
2017 J jnl
Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs.
J. Chem. Inf. Model.
Martin Kotev, Pilar Manuel-Manresa, M. Elena Hernando, Vanessa Soto-Cerrato, Modesto Orozco, Roberto Quesada, Ricardo Pérez-Tomás, Victor Guallar
2017 J jnl
Interactive GPU-based generation of solvent-excluded surfaces.
Vis. Comput.
Pedro Hermosilla, Michael Krone, Victor Guallar, Pere-Pau Vázquez, Àlvar Vinacua, Timo Ropinski
2017 J jnl
Physics-Based Visual Characterization of Molecular Interaction Forces.
IEEE Trans. Vis. Comput. Graph.
Pedro Hermosilla, Jorge Estrada, Victor Guallar, Timo Ropinski, Àlvar Vinacua, Pere-Pau Vázquez
2017 J jnl
The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths.
PLoS Comput. Biol.
Gudrun Gygli, Maria Fátima Lucas, Victor Guallar, Willem J. H. van Berkel
2016 J jnl
Computational Prediction of HIV-1 Resistance to Protease Inhibitors.
J. Chem. Inf. Model.
Ali Hosseini, Andreu Alibés, Marc Noguera-Julian, Víctor A. Gil, Roger Paredes, Robert Soliva, Modesto Orozco, Victor Guallar
2016 J jnl
Ecoupling server: A tool to compute and analyze electronic couplings.
J. Comput. Chem.
Israel Cabeza de Vaca, Sandra Acebes, Victor Guallar
2016 J jnl
High quality illustrative effects for molecular rendering.
Comput. Graph.
Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez
2016 J jnl
Real-Time Molecular Visualization Supporting Diffuse Interreflections and Ambient Occlusion.
IEEE Trans. Vis. Comput. Graph.
Robin Skånberg, Pere-Pau Vázquez, Victor Guallar, Timo Ropinski
2015 — conf
Instant Visualization of Secondary Structures of Molecular Models.
VCBM
Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez
2014 J jnl
Correlated Inter-Domain Motions in Adenylate Kinase.
PLoS Comput. Biol.
Santiago Esteban-Martín, Robert Bryn Fenwick, Jörgen Ådén, Benjamin P. Cossins, Carlos W. Bertoncini, Victor Guallar, Magnus Wolf-Watz, Xavier Salvatella
2013 J jnl
In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase - Cytochrome c.
PLoS Comput. Biol.
Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar
2013 J jnl
PELE web server: atomistic study of biomolecular systems at your fingertips.
Nucleic Acids Res.
Armin Madadkar-Sobhani, Victor Guallar
2013 J jnl
pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling.
Bioinform.
Víctor A. Gil, Victor Guallar
2011 J jnl
A New View of the Bacterial Cytosol Environment.
PLoS Comput. Biol.
Benjamin P. Cossins, Matthew P. Jacobson, Victor Guallar
2010 J jnl
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.
J. Comput. Chem.
Kenneth W. Borrelli, Benjamin P. Cossins, Victor Guallar
2005 J jnl
Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach.
J. Comput. Chem.
Art E. Cho, Victor Guallar, Bruce J. Berne, Richard A. Friesner