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Biological and Medicinal Chemistry

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Organic Chemistry

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Theoretical and Computational Chemistry

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Anthony Cruz

4 results in Authors: Anthony Cruz

Theoretical and Computational Chemistry

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,356

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2

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Theoretical and Computational Chemistry

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andrew Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman

Version 2 posted 17 November 2020

566

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Biological and Medicinal Chemistry

Molecular docking studies of Alpinia galanga metabolites against human placental aromatase for estrogen-dependent breast cancer treatment

JOE ANTHONY MANZANO, CECIL LAURENCE III CRUZ, ALLAN PATRICK MACABEO

Version 1 posted 09 February 2022

404

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Biological and Medicinal Chemistry

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman

Version 1 posted 13 May 2020

740

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