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Journal of Chemical Information and Modeling|October 30, 2024
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity ScoringRasha Atwi, Ye Wang, Simone Sciabola, et al.Journal of Chemical Information and Modeling|September 24, 2025
ROSHAMBO2: Accelerating Molecular Alignment for Large Chemical Libraries with GPU Optimization and Algorithmic AdvancesRasha Atwi, Stephen Farr, Ye Wang, et al.Journal of Chemical Information and Modeling|March 5, 2024
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual ScreeningZhonglin Cao, Simone Sciabola, Ye WangMolecules (Basel, Switzerland)|February 24, 2024
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy CalculationsNupur Bansal, Ye Wang, Simone SciabolaMolecules (Basel, Switzerland)|June 10, 2023
cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular GenerationYe Wang, Honggang Zhao, Simone Sciabola, et al.Mabs|March 20, 2026
Application of protein language models for antibody developability predictionSamad Amini, Yimin Huang, Mark Julian, et al.Patterns (New York, N.Y.)|September 18, 2023
Guiding maps of solvents for lithium-sulfur batteries via a computational data-driven approachRasha Atwi, Nav Nidhi RajputJournal of Chemical Information and Modeling|May 22, 2023
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial PerspectiveCheng Fang, Ye Wang, Richard Grater, et al.Journal of Medicinal Chemistry|October 1, 2004
Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force fieldEmanuele Carosati, Simone Sciabola, Gabriele CrucianiScientific Reports|November 16, 2019
Understanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibitionNupur Bansal, Simone Sciabola, Govinda BhisettiPageof 323