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Biological and Medicinal Chemistry

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Andrea Bortolato

2 results in Authors: Andrea Bortolato

Theoretical and Computational Chemistry

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Version 3 posted 18 March 2019

3,179

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Biological and Medicinal Chemistry

Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Jordan E. Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Rafael Gomez-Bombarelli, Andrea Bortolato

Version 1 posted 22 December 2023

1,978

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3

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