Diane Joseph-McCarthy

According to our database, Diane Joseph-McCarthy authored at least 16 papers between 2000 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface.

Maria Lazou, Jonathan R. Hutton, Arijit Chakravarty, Diane Joseph-McCarthy

J. Comput. Aided Mol. Des., December, 2024

Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites.

Omeir Khan, George Jones, Maria Lazou, Diane Joseph-McCarthy, Dima Kozakov, Dmitri Beglov, Sandor Vajda

J. Chem. Inf. Model., 2024

Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2.

Ayse A. Bekar-Cesaretli, Omeir Khan, Thu Nguyen, Dima Kozakov, Diane Joseph-McCarthy, Sandor Vajda

J. Chem. Inf. Model., 2024

Automating biomedical literature review for rapid drug discovery: Leveraging GPT-4 to expedite pandemic response.

Jingmei Yang, Kenji C. Walker, Ayse A. Bekar-Cesaretli, Boran Hao, Nahid Bhadelia, Diane Joseph-McCarthy, Ioannis Ch. Paschalidis

Int. J. Medical Informatics, 2024

Computational identification of antibody-binding epitopes from mimotope datasets.

Rang Li, Sabrina Wilderotter, Madison Stoddard, Debra Van Egeren, Arijit Chakravarty, Diane Joseph-McCarthy

Frontiers Bioinform., 2024

2015

Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP.

Alexander S. Bayden, Demetri T. Moustakas, Diane Joseph-McCarthy, Michelle L. Lamb

J. Chem. Inf. Model., 2015

2014

Fragment-Based Lead Discovery and Design.

Diane Joseph-McCarthy, Arthur J. Campbell, Gunther Kern, Demetri Moustakas

J. Chem. Inf. Model., 2014

Ensemble-Based Docking Using Biased Molecular Dynamics.

Arthur J. Campbell, Michelle L. Lamb, Diane Joseph-McCarthy

J. Chem. Inf. Model., 2014

2012

Virtual fragment screening: exploration of MM-PBSA re-scoring.

Sameer Kawatkar, Demetri Moustakas, Matthew Miller, Diane Joseph-McCarthy

J. Comput. Aided Mol. Des., 2012

2009

Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide.

Sameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-McCarthy

J. Comput. Aided Mol. Des., 2009

Challenges of fragment screening.

Diane Joseph-McCarthy

J. Comput. Aided Mol. Des., 2009

2008

Investigation of MM-PBSA Rescoring of Docking Poses.

David C. Thompson, Christine Humblet, Diane Joseph-McCarthy

J. Chem. Inf. Model., 2008

CONFIRM: connecting fragments found in receptor molecules.

David C. Thompson, Rajiah Aldrin Denny, Ramaswamy Nilakantan, Christine Humblet, Diane Joseph-McCarthy, Eric Feyfant

J. Comput. Aided Mol. Des., 2008

2007

Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4.

Erik Evensen, Diane Joseph-McCarthy, Gregory A. Weiss, Stuart L. Schreiber, Martin Karplus

J. Comput. Aided Mol. Des., 2007

2001

Functional group placement in protein binding sites: a comparison of GRID and MCSS.

Ryan Bitetti-Putzer, Diane Joseph-McCarthy, James M. Hogle, Martin Karplus

J. Comput. Aided Mol. Des., 2001

2000

Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization.

Carl D. Elkin, Harmon J. Zuccola, James M. Hogle, Diane Joseph-McCarthy

J. Comput. Aided Mol. Des., 2000