Simone Sciabola

Publication Activity (10 Years)

Years Active: 2007-2024
Publications (10 Years): 6

Top Topics

Chemical Structures

Predictive Accuracy

Active Learning

Top Venues

J. Chem. Inf. Model.

Publications

Albert Bou, Morgan 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
ACEGEN: Reinforcement learning of generative chemical agents for drug discovery. CoRR (2024)
Zhonglin Cao, Simone Sciabola, Ye Wang
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening. J. Chem. Inf. Model. 64 (6) (2024)
Zhonglin Cao, Simone Sciabola, Ye Wang
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening. CoRR (2023)
Cheng Fang, Ye Wang, Richard Grater, Sudarshan Kapadnis, Cheryl Black, Patrick E. Trapa, Simone Sciabola
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective. J. Chem. Inf. Model. 63 (11) (2023)
Wenlu Wang, Ye Wang, Honggang Zhao, Simone Sciabola
A Transformer-based Generative Model for De Novo Molecular Design. CoRR (2022)
Qin Wang, Simone Sciabola, Gabriela Barreiro, Xinjun Hou, Guoyun Bai, Michael J. Shapiro, Frank Koehn, Anabella Villalobos, Matthew P. Jacobson
Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction. J. Chem. Inf. Model. 56 (11) (2016)
Simone Sciabola, Robert V. Stanton, James E. J. Mills, Maria M. Flocco, Massimo Baroni, Gabriele Cruciani, Francesca Perruccio, Jonathan S. Mason
High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields. J. Chem. Inf. Model. 50 (1) (2010)
Simone Sciabola, Robert V. Stanton, Sarah Wittkopp, Scott A. Wildman, Deborah J. Moshinsky, Shobha Potluri, Hualin Xi
Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis. J. Chem. Inf. Model. 48 (9) (2008)
Simone Sciabola, Iñaki Morao, Marcel J. de Groot
Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability. J. Chem. Inf. Model. 47 (1) (2007)
Massimo Baroni, Gabriele Cruciani, Simone Sciabola, Francesca Perruccio, Jonathan S. Mason
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application. J. Chem. Inf. Model. 47 (2) (2007)