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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Orestis Bastas

4 results in Authors: Orestis Bastas

Theoretical and Computational Chemistry

SE(3) Equivariant Topologies for Structure-based Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Orestis Bastas, Tanya Paquet, Gintautas Kamuntavičius, Roy Tal

Version 1 posted 18 October 2024

400

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Theoretical and Computational Chemistry

Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models

Gintautas Kamuntavičius, Tanya Paquet, Orestis Bastas, Dainius Šalkauskas, Alvaro Prat, Hisham Abdel Aty, Povilas Norvaišas, Roy Tal

Version 5 posted 17 April 2024

934

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Theoretical and Computational Chemistry

Ro5 Bioactivity Lab: Identification of Drug Candidates for COVID-19

Zeyu Yang, Orestis Bastas, Mikhail Demtchenko, Aurimas Pabrinkis, Cooper Stergis Jamieson, Danius Bačkis, Charles Dazler Knuff, Žygimantas Jočys, Roy Tal

Version 1 posted 12 May 2020

1,177

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Theoretical and Computational Chemistry

Accelerated Hit Identification with Target Evaluation, Deep Learning and Automated Labs: Prospective Validation in IRAK1

Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc Siladi, Dan Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaisas

Version 5 posted 25 January 2024

874

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