Diane Joseph-McCarthy

17 papers Journal 17

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Impact of Protein Conformational Diversity on Structure-Based Prediction of Druggability. J. Chem. Inf. Model. Ayse A. Bekar-Cesaretli, Shray Vats, Adrian Whitty, Dima Kozakov, Diane Joseph-McCarthy, Sandor Vajda
2024	J	`jnl`	Automating biomedical literature review for rapid drug discovery: Leveraging GPT-4 to expedite pandemic response. Int. J. Medical Informatics Jingmei Yang, Kenji C. Walker, Ayse A. Bekar-Cesaretli, Boran Hao, Nahid Bhadelia, Diane Joseph-McCarthy, Ioannis Ch. Paschalidis
2024	J	`jnl`	Computational identification of antibody-binding epitopes from mimotope datasets. Frontiers Bioinform. Rang Li, Sabrina Wilderotter, Madison Stoddard, Debra Van Egeren, Arijit Chakravarty, Diane Joseph-McCarthy
2024	J	`jnl`	Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2. J. Chem. Inf. Model. Ayse A. Bekar-Cesaretli, Omeir Khan, Thu Nguyen, Dima Kozakov, Diane Joseph-McCarthy, Sandor Vajda
2024	J	`jnl`	Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites. J. Chem. Inf. Model. Omeir Khan, George Jones, Maria Lazou, Diane Joseph-McCarthy, Dima Kozakov, Dmitri Beglov, Sandor Vajda
2024	J	`jnl`	Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interface. J. Comput. Aided Mol. Des. Maria Lazou, Jonathan R. Hutton, Arijit Chakravarty, Diane Joseph-McCarthy
2015	J	`jnl`	Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP. J. Chem. Inf. Model. Alexander S. Bayden, Demetri T. Moustakas, Diane Joseph-McCarthy, Michelle L. Lamb
2014	J	`jnl`	Ensemble-Based Docking Using Biased Molecular Dynamics. J. Chem. Inf. Model. Arthur J. Campbell, Michelle L. Lamb, Diane Joseph-McCarthy
2014	J	`jnl`	Fragment-Based Lead Discovery and Design. J. Chem. Inf. Model. Diane Joseph-McCarthy, Arthur J. Campbell, Gunther Kern, Demetri Moustakas
2012	J	`jnl`	Virtual fragment screening: exploration of MM-PBSA re-scoring. J. Comput. Aided Mol. Des. Sameer Kawatkar, Demetri Moustakas, Matthew Miller, Diane Joseph-McCarthy
2009	J	`jnl`	Challenges of fragment screening. J. Comput. Aided Mol. Des. Diane Joseph-McCarthy
2009	J	`jnl`	Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide. J. Comput. Aided Mol. Des. Sameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-McCarthy
2008	J	`jnl`	CONFIRM: connecting fragments found in receptor molecules. J. Comput. Aided Mol. Des. David C. Thompson, Rajiah Aldrin Denny, Ramaswamy Nilakantan, Christine Humblet, Diane Joseph-McCarthy, Eric Feyfant
2008	J	`jnl`	Investigation of MM-PBSA Rescoring of Docking Poses. J. Chem. Inf. Model. David C. Thompson, Christine Humblet, Diane Joseph-McCarthy
2007	J	`jnl`	Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4. J. Comput. Aided Mol. Des. Erik Evensen, Diane Joseph-McCarthy, Gregory A. Weiss, Stuart L. Schreiber, Martin Karplus
2001	J	`jnl`	Functional group placement in protein binding sites: a comparison of GRID and MCSS. J. Comput. Aided Mol. Des. Ryan Bitetti-Putzer, Diane Joseph-McCarthy, James M. Hogle, Martin Karplus
2000	J	`jnl`	Computational design of d-peptide inhibitors of hepatitis delta antigen dimerization. J. Comput. Aided Mol. Des. Carl D. Elkin, Harmon J. Zuccola, James M. Hogle, Diane Joseph-McCarthy