Manuel A. Llanos

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2026 J jnl
AlphaFold-RandomWalk and AlphaFold-Ensemble: Sampling Alternative Protein Conformations with Perturbed Versions of AlphaFold.
J. Chem. Inf. Model.
Ishan Taneja, Manuel A. Llanos, Monica L. Fernández-Quintero, Johannes R. Loeffler, Matthew Holcomb, Andrew B. Ward, Stefano Forli
2025 J jnl
Discovery of
J. Chem. Inf. Model.
Denis N. Prada Gori, Emilia M. Barrionuevo, Lucas N. Alberca, María L. Sbaraglini, Manuel A. Llanos, Simone Giovannuzzi, Fabrizio Carta, Matías I. Marchetto, Claudiu T. Supuran, Catalina D. Alba Soto, Luciana Gavernet, Alan Talevi
2025 J jnl
Meeko: Molecule Parametrization and Software Interoperability for Docking and Beyond.
J. Chem. Inf. Model.
Diogo Santos-Martins, Yiran He, Jérôme Eberhardt, Parnika Sharma, Niccolò Bruciaferri, Matthew Holcomb, Manuel A. Llanos, Althea T. Hansel-Harris, Allison Pearl Barkdull, Andreas F. Tillack, Giulia Bianco, May-Linn Paulsen, Joani Mato, Ishan Taneja, Stefano Forli
2024 J jnl
CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis.
J. Chem. Inf. Model.
Niccolò Bruciaferri, Jérôme Eberhardt, Manuel A. Llanos, Johannes R. Loeffler, Matthew Holcomb, Monica L. Fernández-Quintero, Diogo Santos-Martins, Andrew B. Ward, Stefano Forli
2023 J jnl
A Combined Ligand- and Structure-Based Virtual Screening To Identify Novel NaV1.2 Blockers: In Vitro Patch Clamp Validation and In Vivo Anticonvulsant Activity.
J. Chem. Inf. Model.
Manuel A. Llanos, Nicolas Enrique, Vega Esteban-López, Sebastian Scioli-Montoto, David Sánchez-Benito, María E. Ruiz, Verónica Milesi, Dolores E. López, Alan Talevi, Pedro Martín, Luciana Gavernet
2023 J jnl
A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activity.
J. Comput. Aided Mol. Des.
Manuel A. Llanos, Lucas N. Alberca, María D. Ruiz, María L. Sbaraglini, Cristian Miranda, Agustina Pino-Martinez, Laura Fraccaroli, Carolina Carrillo, Catalina D. Alba Soto, Luciana Gavernet, Alan Talevi
2022 J jnl
Identification of New Carbonic Anhydrase VII Inhibitors by Structure-Based Virtual Screening.
J. Chem. Inf. Model.
Melisa E. Gantner, Denis N. Prada Gori, Manuel A. Llanos, Alan Talevi, Andrea Angeli, Daniela Vullo, Claudiu T. Supuran, Luciana Gavernet
2022 J jnl
Novel Dimeric hHv1 Model and Structural Bioinformatic Analysis Reveal an ATP-Binding Site Resulting in a Channel Activating Effect.
J. Chem. Inf. Model.
Manuel A. Llanos, Clara Ventura, Pedro Martín, Nicolas Enrique, Juan I. Felice, Luciana Gavernet, Verónica Milesi
2022 J jnl
Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity
J. Chem. Inf. Model.
Manuel A. Llanos, Nicolas Enrique, María L. Sbaraglini, Federico M. Garofalo, Alan Talevi, Luciana Gavernet, Pedro Martín
2022 J jnl
iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules.
J. Chem. Inf. Model.
Denis N. Prada Gori, Manuel A. Llanos, Carolina L. Bellera, Alan Talevi, Lucas N. Alberca
2021 J jnl
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study.
J. Chem. Inf. Model.
Manuel A. Llanos, Melisa E. Gantner, Santiago Rodriguez, Lucas N. Alberca, Carolina L. Bellera, Alan Talevi, Luciana Gavernet