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3 results in Keywords: chemprop

Theoretical and Computational Chemistry

Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries

Toni Sivula, Laxman Yetukuri, Tuomo Kalliokoski, Heikki Käsnänen, Antti Poso, Ina Pöhner

Version 2 posted 07 August 2023

577

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1

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Theoretical and Computational Chemistry

Solvation free energies of anions: from curated reference data to predictive models

Thomas Nevolianis, Jonathan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, Ivo Leito, Irina Smirnova, William Green, Kai Leonhard

Version 3 posted 29 April 2025

548

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Theoretical and Computational Chemistry

RIGR: Resonance Invariant Graph Representation for Molecular Property Prediction

Akshat Shirish Zalte, Hao-Wei Pang, Anna C Doner, William H. Green

Version 1 posted 06 March 2025

393

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