Diane Joseph-McCarthy - researchr alias

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Viewing Publication 1 - 16 from 16

2024

Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2Ayse A. Bekar-Cesaretli, Omeir Khan, Thu Nguyen, Dima Kozakov, Diane Joseph-McCarthy, Sandor Vajda. jcisd, 64(3):960-973, 2024. [doi]

Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding SitesOmeir Khan, George Jones, Maria Lazou, Diane Joseph-McCarthy, Dima Kozakov, Dmitri Beglov, Sandor Vajda. jcisd, 64(6):2084-2100, 2024. [doi]

Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interfaceMaria Lazou, Jonathan R. Hutton, Arijit Chakravarty, Diane Joseph-McCarthy. jcamd, 38(1):6, December 2024. [doi]

Computational identification of antibody-binding epitopes from mimotope datasetsRang Li, Sabrina Wilderotter, Madison Stoddard, Debra Van Egeren, Arijit Chakravarty, Diane Joseph-McCarthy. fbinf, 4, 2024. [doi]

Automating biomedical literature review for rapid drug discovery: Leveraging GPT-4 to expedite pandemic responseJingmei Yang, Kenji C. Walker, Ayse A. Bekar-Cesaretli, Boran Hao, Nahid Bhadelia, Diane Joseph-McCarthy, Ioannis Ch. Paschalidis. ijmi, 189:105500, 2024. [doi]

2015

Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAPAlexander S. Bayden, Demetri T. Moustakas, Diane Joseph-McCarthy, Michelle L. Lamb. jcisd, 55(8):1552-1565, 2015. [doi]

2014

Ensemble-Based Docking Using Biased Molecular DynamicsArthur J. Campbell, Michelle L. Lamb, Diane Joseph-McCarthy. jcisd, 54(7):2127-2138, 2014. [doi]

Fragment-Based Lead Discovery and DesignDiane Joseph-McCarthy, Arthur J. Campbell, Gunther Kern, Demetri Moustakas. jcisd, 54(3):693-704, 2014. [doi]

2012

Virtual fragment screening: exploration of MM-PBSA re-scoringSameer Kawatkar, Demetri Moustakas, Matthew Miller, Diane Joseph-McCarthy. jcamd, 26(8):921-934, 2012. [doi]

2009

Challenges of fragment screeningDiane Joseph-McCarthy. jcamd, 23(8):449-451, 2009. [doi]

Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using GlideSameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-McCarthy. jcamd, 23(8):527-539, 2009. [doi]

2008

CONFIRM: connecting fragments found in receptor moleculesDavid C. Thompson, R. Aldrin Denny, Ramaswamy Nilakantan, Christine Humblet, Diane Joseph-McCarthy, Eric Feyfant. jcamd, 22(10):761-772, 2008. [doi]

Investigation of MM-PBSA Rescoring of Docking PosesDavid C. Thompson, Christine Humblet, Diane Joseph-McCarthy. jcisd, 48(5):1081-1091, 2008. [doi]

2007

Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4Erik Evensen, Diane Joseph-McCarthy, Gregory A. Weiss, Stuart L. Schreiber, Martin Karplus. jcamd, 21(7):395-418, 2007. [doi]

2001

Functional group placement in protein binding sites: a comparison of GRID and MCSSRyan Bitetti-Putzer, Diane Joseph-McCarthy, James M. Hogle, Martin Karplus. jcamd, 15(10):935-960, 2001. [doi]

2000

Computational design of d-peptide inhibitors of hepatitis delta antigen dimerizationCarl D. Elkin, Harmon J. Zuccola, James M. Hogle, Diane Joseph-McCarthy. jcamd, 14(8):705-718, 2000. [doi]

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