Simone Sciabola

15 papers Journal 15
YearRankTypeTitle / Venue / Authors
2026 J jnl
Correction to "ROSHAMBO2: Accelerating Molecular Alignment for Large Chemical Libraries with GPU Optimization and Algorithmic Advances".
J. Chem. Inf. Model.
Rasha Atwi, Stephen E. Farr, Ye Wang, Adam Antoszewski, Simone Sciabola
2025 J jnl
Iterative Foundation Model Fine-Tuning on Multiple Rewards.
CoRR
Pouya M. Ghari, Simone Sciabola, Ye Wang
2025 J jnl
ROSHAMBO2: Accelerating Molecular Alignment for Large Chemical Libraries with GPU Optimization and Algorithmic Advances.
J. Chem. Inf. Model.
Rasha Atwi, Stephen E. Farr, Ye Wang, Adam Antoszewski, Simone Sciabola
2024 J jnl
ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery.
J. Chem. Inf. Model.
Albert Bou, Morgan C. Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
2024 J jnl
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery.
CoRR
Albert Bou, Morgan C. Thomas, Sebastian Dittert, Carles Navarro Ramírez, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis
2024 J jnl
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening.
J. Chem. Inf. Model.
Zhonglin Cao, Simone Sciabola, Ye Wang
2024 J jnl
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring.
J. Chem. Inf. Model.
Rasha Atwi, Ye Wang, Simone Sciabola, Adam Antoszewski
2023 J jnl
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening.
CoRR
Zhonglin Cao, Simone Sciabola, Ye Wang
2023 J jnl
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective.
J. Chem. Inf. Model.
Cheng Fang, Ye Wang, Richard Grater, Sudarshan Kapadnis, Cheryl Black, Patrick E. Trapa, Simone Sciabola
2022 J jnl
A Transformer-based Generative Model for De Novo Molecular Design.
CoRR
Wenlu Wang, Ye Wang, Honggang Zhao, Simone Sciabola
2016 J jnl
Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction.
J. Chem. Inf. Model.
Qin Wang, Simone Sciabola, Gabriela Barreiro, Xinjun Hou, Guoyun Bai, Michael J. Shapiro, Frank Koehn, Anabella Villalobos, Matthew P. Jacobson
2010 J jnl
High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields.
J. Chem. Inf. Model.
Simone Sciabola, Robert V. Stanton, James E. J. Mills, Maria M. Flocco, Massimo Baroni, Gabriele Cruciani, Francesca Perruccio, Jonathan S. Mason
2008 J jnl
Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis.
J. Chem. Inf. Model.
Simone Sciabola, Robert V. Stanton, Sarah Wittkopp, Scott A. Wildman, Deborah J. Moshinsky, Shobha Potluri, Hualin Xi
2007 J jnl
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application.
J. Chem. Inf. Model.
Massimo Baroni, Gabriele Cruciani, Simone Sciabola, Francesca Perruccio, Jonathan S. Mason
2007 J jnl
Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability.
J. Chem. Inf. Model.
Simone Sciabola, Iñaki Morao, Marcel J. de Groot