Victor Guallar

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 18

Top Topics

Ambient Occlusion

Protein Complexes

Top Venues

J. Chem. Inf. Model.

PLoS Comput. Biol.

IEEE Trans. Vis. Comput. Graph.

Publications

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 (2024)
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 (2023)
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) (2023)
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) (2022)
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) (2021)
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) (2020)
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) (2020)
Pere-Pau Vázquez, Pedro Hermosilla, Victor Guallar, Jorge Estrada, Àlvar Vinacua
Visual Analysis of protein-ligand interactions. Comput. Graph. Forum 37 (3) (2018)
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) (2018)
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)
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) (2017)
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) (2017)
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) (2017)
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) (2016)
Israel Cabeza de Vaca, Sandra Acebes, Victor Guallar
Ecoupling server: A tool to compute and analyze electronic couplings. J. Comput. Chem. 37 (18) (2016)
Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez
High quality illustrative effects for molecular rendering. Comput. Graph. 54 (2016)
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) (2016)
Pedro Hermosilla, Victor Guallar, Àlvar Vinacua, Pere-Pau Vázquez
Instant Visualization of Secondary Structures of Molecular Models. VCBM (2015)
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)
Víctor A. Gil, Victor Guallar
pyRMSD: a Python package for efficient pairwise RMSD matrix calculation and handling. Bioinform. 29 (18) (2013)
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)
Armin Madadkar-Sobhani, Victor Guallar
PELE web server: atomistic study of biomolecular systems at your fingertips. Nucleic Acids Res. 41 (Webserver-Issue) (2013)
Benjamin P. Cossins, Matthew P. Jacobson, Victor Guallar
A New View of the Bacterial Cytosol Environment. PLoS Comput. Biol. 7 (6) (2011)
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) (2010)
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) (2005)