Simone Sciabola

According to our database, Simone Sciabola authored at least 11 papers between 2007 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening.

Zhonglin Cao, Simone Sciabola, Ye Wang

J. Chem. Inf. Model., 2024

ACEGEN: Reinforcement Learning of Generative Chemical Agents for Drug Discovery.

Albert Bou, Morgan Thomas, Sebastian Dittert, Carles Navarro, Maciej Majewski, Ye Wang, Shivam Patel, Gary Tresadern, Mazen Ahmad, Vincent Moens, Woody Sherman, Simone Sciabola, Gianni De Fabritiis

J. Chem. Inf. Model., 2024

ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring.

Rasha Atwi, Ye Wang, Simone Sciabola, Adam Antoszewski

J. Chem. Inf. Model., 2024

2023

Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective.

Cheng Fang, Ye Wang, Richard Grater, Sudarshan Kapadnis, Cheryl Black, Patrick E. Trapa, Simone Sciabola

J. Chem. Inf. Model., June, 2023

Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening.

Zhonglin Cao, Simone Sciabola, Ye Wang

CoRR, 2023

2022

A Transformer-based Generative Model for De Novo Molecular Design.

Wenlu Wang, Ye Wang, Honggang Zhao, Simone Sciabola

CoRR, 2022

2016

Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction.

Qin Wang, Simone Sciabola, Gabriela Barreiro, Xinjun Hou, Guoyun Bai, Michael J. Shapiro, Frank Koehn, Anabella Villalobos, Matthew P. Jacobson

J. Chem. Inf. Model., 2016

2010

High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields.

Simone Sciabola, Robert V. Stanton, James E. J. Mills, Maria M. Flocco, Massimo Baroni, Gabriele Cruciani, Francesca Perruccio, Jonathan S. Mason

J. Chem. Inf. Model., 2010

2008

Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis.

Simone Sciabola, Robert V. Stanton, Sarah Wittkopp, Scott A. Wildman, Deborah J. Moshinsky, Shobha Potluri, Hualin Xi

J. Chem. Inf. Model., 2008

2007

Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability.

Simone Sciabola, Iñaki Morao, Marcel J. de Groot

J. Chem. Inf. Model., 2007

A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application.

Massimo Baroni, Gabriele Cruciani, Simone Sciabola, Francesca Perruccio, Jonathan S. Mason

J. Chem. Inf. Model., 2007