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Biological and Medicinal Chemistry

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Venkata Ramaswamy

2 results in Authors: Venkata Ramaswamy

Theoretical and Computational Chemistry

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole

Version 1 posted 09 September 2022

577

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Biological and Medicinal Chemistry

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

Venkata Krishnan Ramaswamy, Matthew Habgood, Mark Mackey

Version 1 posted 11 November 2024

113

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