Diane Joseph-McCarthy | Profiles RNS

Diane Joseph-McCarthy, PhD

Professor of the Practice

Boston University College of Engineering

Biomedical Engineering

PhD, Massachusetts Institute of Technology

Websites

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	College of Engineering Faculty
	Undergraduate Research Opportunities Program
	ResearchGate

ORCID : 0000-0001-9685-6177

Diane Joseph-McCarthy is the Executive Director of the new Bioengineering Technology & Entrepreneurship Center (BTEC) at Boston University. She is a senior life science executive with over 20 years of drug discovery, development, and leadership experience in the pharmaceutical and biotechnology sector. Most recently, she was the Senior Vice President of Discovery & Early Development at EnBiotix, a BU spinout company focused on bioengineering novel antibacterials. Before joining EnBiotix, she was an Associate Director in the Infection iMED at AstraZeneca, where she led an innovative group of scientists as well as a global team in Predictive Science. Prior to that she was at Wyeth where she held positions of increasing responsibility. She has been actively involved in the discovery of several compounds that have reached clinical trials. Dr. Joseph-McCarthy received her BA from BU, her PhD from MIT, and was a postdoctoral fellow at Harvard University and Harvard Medical School. She has more than 70 publications/patents and has given numerous invited talks. She also has served as a member of the National Academy of Sciences Polio Antiviral Advisory Committee.

BU Research

Combining AI with Physics-Based Models for the Prediction of Antigen-Antibody and MHC-Peptide Structure and Binding
12/04/2024 - 02/04/2026 (Multi-PI)
PI: Diane Joseph-McCarthy, PhD
Merck, Sharp & Dohme LLC

Title

Yr	Title	Project-Sub Proj	Pubs

Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.

iCite Analysis Copy PMIDs To Clipboard

Khan O, Kankkunen M, Shaker M, Chow H, Moustakas N, Allegra-Berger S, Lazou M, Vajda S, Joseph-McCarthy D. Toward understanding the drivers of antibody-antigen binding. Biophys J. 2026 Feb 12.View Related Profiles.

Joseph-McCarthy, Diane
Kankkunen, Marcus
Vajda, Sandor

PMID: 41684099

Khan O, Kankkunen M, Shaker M, Chow H, Moustakas N, Allegra-Berger S, Vajda S, Joseph-McCarthy D. Towards Understanding the Drivers of Antibody-Antigen Binding. bioRxiv. 2026 Jan 04.View Related Profiles.

Joseph-McCarthy, Diane
Kankkunen, Marcus
Vajda, Sandor

PMID: 41509224

Lazou M, Tuchscherer F, Vajda S, Joseph-McCarthy D. The Influence of Ligands on AlphaFold3 Prediction of Cryptic Pockets. bioRxiv. 2026 Jan 04.View Related Profiles.

Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 41502950

Yu H, Joseph-McCarthy D, Vajda S. Improving B-cell epitope prediction. Drug Discov Today. 2025 Nov; 30(11):104489.View Related Profiles.

Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 41043640

Bekar-Cesaretli AA, Vats S, Whitty A, Kozakov D, Joseph-McCarthy D, Vajda S. Impact of Protein Conformational Diversity on Structure-Based Prediction of Druggability. J Chem Inf Model. 2025 Sep 08; 65(17):9287-9302.View Related Profiles.

Whitty, Adrian
Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 40843625

Khan O, Jones G, Kozakov D, Beglov D, Joseph-McCarthy D, Vajda S. E-FTMap: A Protein Structure Based Pharmacophore Identification Server for Guiding Fragment Expansion. J Mol Biol. 2025 Aug 01; 437(15):168956.View Related Profiles.

Joseph-McCarthy, Diane
Beglov, Dmitri
Vajda, Sandor

PMID: 40133782; PMCID: PMC12145266; DOI: 10.1016/j.jmb.2025.168956;

Lazou M, Khan O, Nguyen T, Padhorny D, Kozakov D, Joseph-McCarthy D, Vajda S. Predicting multiple conformations of ligand binding sites in proteins suggests that AlphaFold2 may remember too much. Proc Natl Acad Sci U S A. 2024 Nov 26; 121(48):e2412719121.View Related Profiles.

Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 39565312; PMCID: PMC11621821; DOI: 10.1073/pnas.2412719121;

Lazou M, Bekar-Cesaretli AA, Vajda S, Joseph-McCarthy D. Identification and Ranking of Binding Sites from Structural Ensembles: Application to SARS-CoV-2. Viruses. 2024 Oct 22; 16(11).View Related Profiles.

Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 39599762; PMCID: PMC11599001; DOI: 10.3390/v16111647;

Lazou M, Kozakov D, Joseph-McCarthy D, Vajda S. Which cryptic sites are feasible drug targets? Drug Discov Today. 2024 Nov; 29(11):104197.View Related Profiles.

Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 39368697; PMCID: PMC11568903; DOI: 10.1016/j.drudis.2024.104197;

Yang J, Walker KC, Bekar-Cesaretli AA, Hao B, Bhadelia N, Joseph-McCarthy D, Paschalidis IC. Automating biomedical literature review for rapid drug discovery: Leveraging GPT-4 to expedite pandemic response. Int J Med Inform. 2024 Sep; 189:105500.View Related Profiles.

Joseph-McCarthy, Diane
Paschalidis, Ioannis
Bhadelia, Nahid

PMID: 38815316

Showing 10 of 101 results. Show More

Khan O, Jones G, Lazou M, Joseph-McCarthy D, Kozakov D, Beglov D, Vajda S. Expanding FTMap for Fragment-Based Identification of Pharmacophore Regions in Ligand Binding Sites. J Chem Inf Model. 2024 Mar 25; 64(6):2084-2100.View Related Profiles.

Joseph-McCarthy, Diane
Beglov, Dmitri
Vajda, Sandor

PMID: 38456842; PMCID: PMC11694573; DOI: 10.1021/acs.jcim.3c01969;

Li R, Wilderotter S, Stoddard M, Van Egeren D, Chakravarty A, Joseph-McCarthy D. Computational identification of antibody-binding epitopes from mimotope datasets. Front Bioinform. 2024; 4:1295972. PMID: 38463209; PMCID: PMC10920257; DOI: 10.3389/fbinf.2024.1295972;

Lazou M, Hutton JR, Chakravarty A, Joseph-McCarthy D. 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. 2024 Jan 24; 38(1):6. PMID: 38263499

Bekar-Cesaretli AA, Khan O, Nguyen T, Kozakov D, Joseph-Mccarthy D, Vajda S. Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2. J Chem Inf Model. 2024 Feb 12; 64(3):960-973.View Related Profiles.

Joseph-McCarthy, Diane
Vajda, Sandor

PMID: 38253327; PMCID: PMC10922769; DOI: 10.1021/acs.jcim.3c01761;

Akash MMH, Lao Y, Balivada PA, Ato P, Ka NK, Mituniewicz A, Silfen Z, Suman JD, Chakravarty A, Joseph-McCarthy D, Basu S. On a model-based approach to improve intranasal spray targeting for respiratory viral infections. Front Drug Deliv. 2023; 3:1164671. PMID: 40838066; PMCID: PMC12363323; DOI: 10.3389/fddev.2023.1164671;

Van Egeren D, Stoddard M, White LF, Hochberg NS, Rogers MS, Zetter B, Joseph-McCarthy D, Chakravarty A. Vaccines Alone Cannot Slow the Evolution of SARS-CoV-2. Vaccines (Basel). 2023 Apr 16; 11(4).View Related Profiles.

Joseph-McCarthy, Diane
White, Laura
Hochberg, Natasha

PMID: 37112765; PMCID: PMC10143044; DOI: 10.3390/vaccines11040853;

Walker KC, Shwarts M, Demidikin S, Chakravarty A, Joseph-McCarthy D. Machine learning for the identification of respiratory viral attachment machinery from sequences data. PLoS One. 2023; 18(3):e0281642. PMID: 36862685; PMCID: PMC9980812; DOI: 10.1371/journal.pone.0281642;

Van Egeren D, Stoddard M, Malakar A, Ghosh D, Acharya A, Mainuddin S, Majumdar B, Luo D, Nolan RP, Joseph-McCarthy D, White LF, Hochberg NS, Basu S, Chakravarty A. No magic bullet: Limiting in-school transmission in the face of variable SARS-CoV-2 viral loads. Front Public Health. 2022; 10:941773.View Related Profiles.

Joseph-McCarthy, Diane
White, Laura
Hochberg, Natasha

PMID: 36530725; PMCID: PMC9751474; DOI: 10.3389/fpubh.2022.941773;

Van Egeren D, Stoddard M, Novokhodko A, Rogers MS, Joseph-McCarthy D, Zetter B, Chakravarty A. Rapid relaxation of pandemic restrictions after vaccine rollout favors growth of SARS-CoV-2 variants: A model-based analysis. PLoS One. 2021; 16(11):e0258997. PMID: 34818335; PMCID: PMC8612578; DOI: 10.1371/journal.pone.0258997;

Van Egeren D, Novokhodko A, Stoddard M, Tran U, Zetter B, Rogers MS, Joseph-McCarthy D, Chakravarty A. Controlling long-term SARS-CoV-2 infections can slow viral evolution and reduce the risk of treatment failure. Sci Rep. 2021 11 19; 11(1):22630. PMID: 34799659; PMCID: PMC8604936; DOI: 10.1038/s41598-021-02148-8;

Van Egeren D, Novokhodko A, Stoddard M, Tran U, Zetter B, Rogers M, Pentelute BL, Carlson JM, Hixon M, Joseph-McCarthy D, Chakravarty A. Risk of rapid evolutionary escape from biomedical interventions targeting SARS-CoV-2 spike protein. PLoS One. 2021; 16(4):e0250780. PMID: 33909660; PMCID: PMC8081162; DOI: 10.1371/journal.pone.0250780;

Basu S, Hochberg NS, Senior BA, Joseph-McCarthy D, Chakravarty A. Computational projection of Virion transmission rates to the lower airway from the initial SARS-COV-2 infection at the nasopharynx. Journal of Aerosol Medicine and Pulmonary Drug Delivery. 2021; 34:A8-A9. View Publication
Van Egeren D, Novokhodko A, Stoddard M, Tran U, Zetter B, Rogers M, ... Chakravarty A. Risk of evolutionary escape from neutralizing antibodies targeting SARS-CoV-2 spike protein. medRxiv. 2020. View Publication
Lao Y, Joseph-Mccarthy D, Chakravarty A, Balivada PA, Ato P, Ka NK, Basu S. Identifying the optimal parameters for sprayed and inhaled drug particulates for intranasal targeting of SARS-CoV-2 infection sites. 2020.

Koeva M, Gutu AD, Hebert W, Wager JD, Yonker LM, O'Toole GA, Ausubel FM, Moskowitz SM, Joseph-McCarthy D. An Antipersister Strategy for Treatment of Chronic Pseudomonas aeruginosa Infections. Antimicrob Agents Chemother. 2017 12; 61(12). PMID: 28923873; PMCID: PMC5700368; DOI: 10.1128/AAC.00987-17;

Koeva M, Gutu AD, Hebert W, O'Toole GA, Ausubel FM, Joseph-McCarthy D. A NOVEL COMBINATION OF TOBRAMYCIN WITH A POTENTIATOR FOR THE TREATMENT OF CHRONIC PSEUDOMONAS AERUGINOSA INFECTIONS. PEDIATRIC PULMONOLOGY. 2016; 318. View Publication

Bayden AS, Moustakas DT, Joseph-McCarthy D, Lamb ML. Evaluating Free Energies of Binding and Conservation of Crystallographic Waters Using SZMAP. J Chem Inf Model. 2015 Aug 24; 55(8):1552-65. PMID: 26176600; DOI: 10.1021/ci500746d;

Campbell AJ, Lamb ML, Joseph-McCarthy D. Ensemble-based docking using biased molecular dynamics. J Chem Inf Model. 2014 Jul 28; 54(7):2127-38. PMID: 24881672; DOI: 10.1021/ci400729j;

Joseph-McCarthy D, Campbell AJ, Kern G, Moustakas D. Fragment-based lead discovery and design. J Chem Inf Model. 2014 Mar 24; 54(3):693-704. PMID: 24490951; DOI: 10.1021/ci400731w;

Martínez-Botella G, Breen JN, Duffy JE, Dumas J, Geng B, Gowers IK, Green OM, Guler S, Hentemann MF, Hernandez-Juan FA, Joseph-McCarthy D, Kawatkar S, Larsen NA, Lazari O, Loch JT, Macritchie JA, McKenzie AR, Newman JV, Olivier NB, Otterson LG, Owens AP, Read J, Sheppard DW, Keating TA. Discovery of selective and potent inhibitors of gram-positive bacterial thymidylate kinase (TMK). J Med Chem. 2012 Nov 26; 55(22):10010-21. PMID: 23043329; DOI: 10.1021/jm3011806;

Keating TA, Newman JV, Olivier NB, Otterson LG, Andrews B, Boriack-Sjodin PA, Breen JN, Doig P, Dumas J, Gangl E, Green OM, Guler SY, Hentemann MF, Joseph-McCarthy D, Kawatkar S, Kutschke A, Loch JT, McKenzie AR, Pradeepan S, Prasad S, Martínez-Botella G. In vivo validation of thymidylate kinase (TMK) with a rationally designed, selective antibacterial compound. ACS Chem Biol. 2012 Nov 16; 7(11):1866-72. PMID: 22908966; DOI: 10.1021/cb300316n;

Kawatkar S, Moustakas D, Miller M, Joseph-McCarthy D. Virtual fragment screening: exploration of MM-PBSA re-scoring. J Comput Aided Mol Des. 2012 Aug; 26(8):921-34. PMID: 22869295; DOI: 10.1007/s10822-012-9590-x;

Bayden AS, Moustakas DT, Joseph-McCarthy D, Lamb ML . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Drug discovery applications of solvent mapping with SZMAP. 2011; 242. View Publication

Cole DC, Olland AM, Jacob J, Brooks J, Bursavich MG, Czerwinski R, DeClercq C, Johnson M, Joseph-McCarthy D, Ellingboe JW, Lin L, Nowak P, Presman E, Strand J, Tam A, Williams CM, Yao S, Tsao DH, Fitz LJ. Identification and characterization of acidic mammalian chitinase inhibitors. J Med Chem. 2010 Aug 26; 53(16):6122-8. PMID: 20666458; DOI: 10.1021/jm100533p;

Joseph-McCarthy D. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Fragment screening paradigm for drug discovery. 2010; 240. View Publication

Joseph-McCarthy D. Challenges of fragment screening. J Comput Aided Mol Des. 2009 Aug; 23(8):449-51. PMID: 19565336; DOI: 10.1007/s10822-009-9293-0;

Kawatkar S, Wang H, Czerminski R, Joseph-McCarthy D. Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide. J Comput Aided Mol Des. 2009 Aug; 23(8):527-39. PMID: 19495993; DOI: 10.1007/s10822-009-9281-4;

Olland AM, Strand J, Presman E, Czerwinski R, Joseph-McCarthy D, Krykbaev R, Schlingmann G, Chopra R, Lin L, Fleming M, Kriz R, Stahl M, Somers W, Fitz L, Mosyak L. Triad of polar residues implicated in pH specificity of acidic mammalian chitinase. Protein Sci. 2009 Mar; 18(3):569-78. PMID: 19241384; PMCID: PMC2760363; DOI: 10.1002/pro.63;

Wan ZK, Lee J, Hotchandani R, Moretto A, Binnun E, Wilson DP, Kirincich SJ, Follows BC, Ipek M, Xu W, Joseph-McCarthy D, Zhang YL, Tam M, Erbe DV, Tobin JF, Li W, Tam SY, Mansour TS, Wu J. Structure-based optimization of protein tyrosine phosphatase-1 B inhibitors: capturing interactions with arginine 24. ChemMedChem. 2008 Oct; 3(10):1525-9. PMID: 18798205; DOI: 10.1002/cmdc.200800188;

Cole DC, Asselin M, Brennan A, Czerwinski R, Ellingboe JW, Fitz L, Greco R, Huang X, Joseph-McCarthy D, Kelly MF, Kirisits M, Lee J, Li Y, Morgan P, Stock JR, Tsao DH, Wissner A, Yang X, Chaudhary D. Identification, characterization and initial hit-to-lead optimization of a series of 4-arylamino-3-pyridinecarbonitrile as protein kinase C theta (PKCtheta) inhibitors. J Med Chem. 2008 Oct 09; 51(19):5958-63. PMID: 18783200; DOI: 10.1021/jm800214a;

Thompson DC, Denny RA, Nilakantan R, Humblet C, Joseph-McCarthy D, Feyfant E. CONFIRM: connecting fragments found in receptor molecules. J Comput Aided Mol Des. 2008 Oct; 22(10):761-72. PMID: 18612831; DOI: 10.1007/s10822-008-9221-8;

Thompson DC, Humblet C, Joseph-McCarthy D. Investigation of MM-PBSA rescoring of docking poses. J Chem Inf Model. 2008 May; 48(5):1081-91. PMID: 18465849; DOI: 10.1021/ci700470c;

Williams G, Wood A, Williams EJ, Gao Y, Mercado ML, Katz A, Joseph-McCarthy D, Bates B, Ling HP, Aulabaugh A, Zaccardi J, Xie Y, Pangalos MN, Walsh FS, Doherty P. Ganglioside inhibition of neurite outgrowth requires Nogo receptor function: identification of interaction sites and development of novel antagonists. J Biol Chem. 2008 Jun 13; 283(24):16641-52. PMID: 18411262

Joseph-McCarthy D. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. MEDI 267-Virtual screening for drug discovery. 2008; 236. View Publication
Thompson DC, Denny A, Joseph-McCarthy D, Humblet C, Feyfant E. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. COMP 95-Confirm: Connecting fragments in receptor molecules. 2008; 235. View Publication

Mosyak L, Xu Z, Joseph-McCarthy D, Brooijmans N, Somers W, Chaudhary D. Structure-based optimization of PKCtheta inhibitors. Biochem Soc Trans. 2007 Nov; 35(Pt 5):1027-31. PMID: 17956269; DOI: 10.1042/BST0351027;

Green N, Hu Y, Janz K, Li HQ, Kaila N, Guler S, Thomason J, Joseph-McCarthy D, Tam SY, Hotchandani R, Wu J, Huang A, Wang Q, Leung L, Pelker J, Marusic S, Hsu S, Telliez JB, Hall JP, Cuozzo JW, Lin LL. Inhibitors of tumor progression loci-2 (Tpl2) kinase and tumor necrosis factor alpha (TNF-alpha) production: selectivity and in vivo antiinflammatory activity of novel 8-substituted-4-anilino-6-aminoquinoline-3-carbonitriles. J Med Chem. 2007 Sep 20; 50(19):4728-45. PMID: 17715908; DOI: 10.1021/jm070436q;

Wilson DP, Wan ZK, Xu WX, Kirincich SJ, Follows BC, Joseph-McCarthy D, Foreman K, Moretto A, Wu J, Zhu M, Binnun E, Zhang YL, Tam M, Erbe DV, Tobin J, Xu X, Leung L, Shilling A, Tam SY, Mansour TS, Lee J. Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site. J Med Chem. 2007 Sep 20; 50(19):4681-98. PMID: 17705360; DOI: 10.1021/jm0702478;

Evensen E, Joseph-McCarthy D, Weiss GA, Schreiber SL, Karplus M. Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4. J Comput Aided Mol Des. 2007 Jul; 21(7):395-418. PMID: 17657565; DOI: 10.1007/s10822-007-9119-x;

Huang A, Joseph-McCarthy D, Lovering F, Sun L, Wang W, Xu W, Zhu Y, Cui J, Zhang Y, Levin JI. Structure-based design of TACE selective inhibitors: manipulations in the S1'-S3' pocket. Bioorg Med Chem. 2007 Sep 15; 15(18):6170-81. PMID: 17606376; DOI: 10.1016/j.bmc.2007.06.031;

Lombart HG, Feyfant E, Joseph-McCarthy D, Huang A, Lovering F, Sun L, Zhu Y, Zeng C, Zhang Y, Levin J. Design and synthesis of 3,3-piperidine hydroxamate analogs as selective TACE inhibitors. Bioorg Med Chem Lett. 2007 Aug 01; 17(15):4333-7. PMID: 17531482; DOI: 10.1016/j.bmcl.2007.05.022;

Joseph-McCarthy D, Baber JC, Feyfant E, Thompson DC, Humblet C. Lead optimization via high-throughput molecular docking. Curr Opin Drug Discov Devel. 2007 May; 10(3):264-74. PMID: 17554852

Wan ZK, Follows B, Kirincich S, Wilson D, Binnun E, Xu W, Joseph-McCarthy D, Wu J, Smith M, Zhang YL, Tam M, Erbe D, Tam S, Saiah E, Lee J. Probing acid replacements of thiophene PTP1B inhibitors. Bioorg Med Chem Lett. 2007 May 15; 17(10):2913-20. PMID: 17336064; DOI: 10.1016/j.bmcl.2007.02.043;

Joseph-McCarthy D, Thompson DC, Jacob J, Tsao D, Humblet C . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Strategies for docking "fragments" and lead-like molecules. 2007; 234. View Publication
Binnun E, Wan Z-K, Follows B, Kirincich SJ, Wilson D, Xu W-X, ... Lee J. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Synthesis and SAR of thiophene acid-mimetics as PTP1B inhibitors. 2007; 234. View Publication

Condon JS, Joseph-McCarthy D, Levin JI, Lombart HG, Lovering FE, Sun L, Wang W, Xu W, Zhang Y. Identification of potent and selective TACE inhibitors via the S1 pocket. Bioorg Med Chem Lett. 2007 Jan 01; 17(1):34-9. PMID: 17064892; DOI: 10.1016/j.bmcl.2006.10.004;

Wan ZK, Lee J, Xu W, Erbe DV, Joseph-McCarthy D, Follows BC, Zhang YL. Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: capturing interactions with Asp48. Bioorg Med Chem Lett. 2006 Sep 15; 16(18):4941-5. PMID: 16806920; DOI: 10.1016/j.bmcl.2006.06.051;

Gopalsamy A, Yang H, Ellingboe JW, McKew JC, Tam S, Joseph-McCarthy D, Zhang W, Shen M, Clark JD. 1,2,4-Oxadiazolidin-3,5-diones and 1,3,5-triazin-2,4,6-triones as cytosolic phospholipase A2alpha inhibitors. Bioorg Med Chem Lett. 2006 Jun 01; 16(11):2978-81. PMID: 16545564; DOI: 10.1016/j.bmcl.2006.02.067;

Green N, Hotchandani SGR, Hu Y, Janz K, Kaila N, Li H-Q, ... Lin L-L. Selective inhibition of Tpl2 kinase and TNF-alpha production with quinoline-3-carbonitriles for the treatment of rheumatoid arthritis. INFLAMMATION RESEARCH. 2006; 55:s97. View Publication
Moretto AF, Kirincich SJ, Xu WX, Smith MJ, Wan Z-K, Wilson DP, ... Lee J . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Polycyclic thiophenes as protein tyrosine phosphatase 1B inhibitors. 2006; 232. View Publication
Wan Z-K, Lee J, Wilson D, Erbe D, Xu W, Zhang Y-L, ... Tam S. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Potent and selective protein tyrosine phosphatase 1b inhibitors. 2006; 232. View Publication
Kirincich SJ, Follows B, Wan Z-K, Wilson DP, Wu J, Xu W, ... Lee J. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Probing acid replacements of PTP1B inhibitors. 2006; 232. View Publication

Joseph-McCarthy D, Parris K, Huang A, Failli A, Quagliato D, Dushin EG, Novikova E, Severina E, Tuckman M, Petersen PJ, Dean C, Fritz CC, Meshulam T, DeCenzo M, Dick L, McFadyen IJ, Somers WS, Lovering F, Gilbert AM. Use of structure-based drug design approaches to obtain novel anthranilic acid acyl carrier protein synthase inhibitors. J Med Chem. 2005 Dec 15; 48(25):7960-9.View Related Profiles.

Joseph-McCarthy, Diane
Meshulam, Tova

PMID: 16335920

Moretto AF, Kirincich SJ, Xu WX, Smith MJ, Wan ZK, Wilson DP, Follows BC, Binnun E, Joseph-McCarthy D, Foreman K, Erbe DV, Zhang YL, Tam SK, Tam SY, Lee J. Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors. Bioorg Med Chem. 2006 Apr 01; 14(7):2162-77. PMID: 16303309; DOI: 10.1016/j.bmc.2005.11.005;

Joseph-Mccarthy D, McFadyen IJ, Zou J, Walker G, Alvarez JC. JC Alvarez, & BK Shoichet (Eds.), Virtual screening in drug discovery. Pharmacophore-based molecular docking: A practical guide. CRC Press. New York. 2005; 317-334.
Zhang YL, Binnun E, Kirincich S, Weixin M, Joseph-McCarthy D, Markus M, ... Lee J . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Discovery of a novel lead for Protein Tyrosine Phosphatase 1b inhibition. 2005; 229:U134. View Publication
Kirincich S, Follows B, Moretto A, Wan ZK, Wilson DP, Smith MJ, ... Lee J. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Discovery of novel PTP1b inhibitors from a non-HTS hit. 2005; 229:U218. View Publication
Wilson DP, Zhao-Kui W, Bruce F, Kirincich SJ, Moretto AF, Hotchandani R, ... Lee L. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Design and synthesis of potent inhibitors of protein tyrosine phosphatase 1b. 2005; 230:U2676-U2677. View Publication
Wu JJ, Hotchandani R, Wilson DP, Binnun E, Moretto A, Wan ZK, ... Lee J. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. PTP1b inhibitors: Capturing interactions with arg24. 2005; 230:U2677-U2678. View Publication
Wan ZK, Follows B, Kirincich S, Wilson DP, Xu WX, Joseph-McCarthy D, ... Lee J . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. En route to potent PTP1b inhibitors: Discovery of a potent and selective thiophene diacid series. 2005; 230:U2677. View Publication
Joseph-McCarthy D. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Lead optimization via high-throughput molecular docking. 2005; 230:U1305-U1306. View Publication
Condon JS, Aplasca A, Feyfant E, Joseph-McCarthy D, Levin JI, Lombart HG, ... Zhu Y. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. Exploration of the TACE S1 pocket: Attempts toward achieving selectivity over MMP family members. 2005; 230:U2668-U2669. View Publication

Venkatesan AM, Davis JM, Grosu GT, Baker J, Zask A, Levin JI, Ellingboe J, Skotnicki JS, Dijoseph JF, Sung A, Jin G, Xu W, McCarthy DJ, Barone D. Synthesis and structure-activity relationships of 4-alkynyloxy phenyl sulfanyl, sulfinyl, and sulfonyl alkyl hydroxamates as tumor necrosis factor-alpha converting enzyme and matrix metalloproteinase inhibitors. J Med Chem. 2004 Dec 02; 47(25):6255-69. PMID: 15566296; DOI: 10.1021/jm040086x;

Xu ZB, Chaudhary D, Olland S, Wolfrom S, Czerwinski R, Malakian K, Lin L, Stahl ML, Joseph-McCarthy D, Benander C, Fitz L, Greco R, Somers WS, Mosyak L. Catalytic domain crystal structure of protein kinase C-theta (PKCtheta). J Biol Chem. 2004 Nov 26; 279(48):50401-9. PMID: 15364937; DOI: 10.1074/jbc.M409216200;

Gilbert AM, Kirisits M, Toy P, Nunn DS, Failli A, Dushin EG, Novikova E, Petersen PJ, Joseph-McCarthy D, McFadyen I, Fritz CC. Anthranilate 4H-oxazol-5-ones: novel small molecule antibacterial acyl carrier protein synthase (AcpS) inhibitors. Bioorg Med Chem Lett. 2004 Jan 05; 14(1):37-41. PMID: 14684293; DOI: 10.1016/j.bmcl.2003.10.032;

McKew JC, Lovering F, Clark JD, Bemis J, Xiang Y, Shen M, Zhang W, Alvarez JC, Joseph-McCarthy D. Structure-activity relationships of indole cytosolic phospholipase A(2)alpha inhibitors: substrate mimetics. Bioorg Med Chem Lett. 2003 Dec 15; 13(24):4501-4. PMID: 14643356; DOI: 10.1016/j.bmcl.2003.08.070;

Joseph-McCarthy D, Alvarez JC. Automated generation of MCSS-derived pharmacophoric DOCK site points for searching multiconformation databases. Proteins. 2003 May 01; 51(2):189-202. PMID: 12660988; DOI: 10.1002/prot.10296;

Joseph-McCarthy D, Thomas BE, Belmarsh M, Moustakas D, Alvarez JC. Pharmacophore-based molecular docking to account for ligand flexibility. Proteins. 2003 May 01; 51(2):172-88. PMID: 12660987; DOI: 10.1002/prot.10266;

Joseph-McCarthy D, Tsang SK, Filman DJ, Hogle JM, Karplus M. Use of MCSS to design small targeted libraries: application to picornavirus ligands. J Am Chem Soc. 2001 Dec 26; 123(51):12758-69. PMID: 11749532; DOI: 10.1021/ja003972f;

Bitetti-Putzer R, Joseph-McCarthy D, Hogle JM, Karplus M. Functional group placement in protein binding sites: a comparison of GRID and MCSS. J Comput Aided Mol Des. 2001 Oct; 15(10):935-60. PMID: 11918077; DOI: 10.1023/a:1014309222984;

Joseph-Mccarthy D. AK Ghose, & VN Viswanadhan (Eds.), Combinatorial library design and evaluation for drug discovery: Principles, methods, software tools and applications. Structure-based combinatorial library design and screening: Application of the Multiple Copy Simultaneous Search method. Marcel Dekker, Inc. New York. 2001; 503-530.

Tsang SK, Cheh J, Isaacs L, Joseph-McCarthy D, Choi SK, Pevear DC, Whitesides GM, Hogle JM. A structurally biased combinatorial approach for discovering new anti-picornaviral compounds. Chem Biol. 2001 Jan; 8(1):33-45. PMID: 11182317; DOI: 10.1016/s1074-5521(00)00053-3;

Elkin CD, Zuccola HJ, Hogle JM, Joseph-McCarthy D. Computational design of D-peptide inhibitors of hepatitis delta antigen dimerization. J Comput Aided Mol Des. 2000 Nov; 14(8):705-18. PMID: 11131965; DOI: 10.1023/a:1008146015629;

Somoza JR, Menon S, Schmidt H, Joseph-McCarthy D, Dessen A, Stahl ML, Somers WS, Sullivan FX. Structural and kinetic analysis of Escherichia coli GDP-mannose 4,6 dehydratase provides insights into the enzyme's catalytic mechanism and regulation by GDP-fucose. Structure. 2000 Feb 15; 8(2):123-35. PMID: 10673432; DOI: 10.1016/s0969-2126(00)00088-5;

Thomas BEI, Joseph-Mccarthy D, Alvarez JC. OF Guner (Ed.), Pharmacophore perception, development, and use in drug design. Pharmacophore-based molecular docking. International University Line. La Jolla. 2000; 351-367.

Joseph-McCarthy D. Computational approaches to structure-based ligand design. Pharmacol Ther. 1999 Nov; 84(2):179-91. PMID: 10596905; DOI: 10.1016/s0163-7258(99)00031-5;

MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FT, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Wiórkiewicz-Kuczera J, Yin D, Karplus M. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J Phys Chem B. 1998 Apr 30; 102(18):3586-616.View Related Profiles.

Joseph-McCarthy, Diane
Straub, John

PMID: 24889800; DOI: 10.1021/jp973084f;

Joseph-McCarthy D, Hogle JM, Karplus M. Use of the multiple copy simultaneous search (MCSS) method to design a new class of picornavirus capsid binding drugs. Proteins. 1997 Sep; 29(1):32-58. PMID: 9294865; DOI: 10.1002/(sici)1097-0134(199709)29:1<32::aid-prot3>3.0.co;2-h;

Wu Q, Gao J, Joseph-McCarthy D, Sigal GB, Bruce JE, Whitesides GM, Smith RD . Carbonic Anhydrase-Inhibitor Binding:? From Solution to the Gas Phase. Journal of the American Chemical Society. 1997; 119(5):1157-1158. View Publication

Fedorov AA, Joseph-McCarthy D, Fedorov E, Sirakova D, Graf I, Almo SC. Ionic interactions in crystalline bovine pancreatic ribonuclease A. Biochemistry. 1996 Dec 17; 35(50):15962-79. PMID: 8973167; DOI: 10.1021/bi961533g;

Joseph-McCarthy D, Fedorov AA, Almo SC. Comparison of experimental and computational functional group mapping of an RNase A structure: implications for computer-aided drug design. Protein Eng. 1996 Sep; 9(9):773-80. PMID: 8888143; DOI: 10.1093/protein/9.9.773;

Joseph-McCarthy D, Petsko GA, Karplus M. Use of a minimum perturbation approach to predict TIM mutant structures. Protein Eng. 1995 Nov; 8(11):1103-15. PMID: 8819976; DOI: 10.1093/protein/8.11.1103;

Joseph-McCarthy D, Rost LE, Komives EA, Petsko GA. Crystal structure of the mutant yeast triosephosphate isomerase in which the catalytic base glutamic acid 165 is changed to aspartic acid. Biochemistry. 1994 Mar 15; 33(10):2824-9. PMID: 7907502; DOI: 10.1021/bi00176a011;

Joseph-McCarthy D, Lolis E, Komives EA, Petsko GA. Crystal structure of the K12M/G15A triosephosphate isomerase double mutant and electrostatic analysis of the active site. Biochemistry. 1994 Mar 15; 33(10):2815-23. PMID: 8130194; DOI: 10.1021/bi00176a010;

Mitra B, Gerlt JA, Babbitt PC, Koo CW, Kenyon GL, Joseph D, Petsko GA. A novel structural basis for membrane association of a protein: Construction of a chimeric soluble mutant of (S)-mandelate dehydrogenase from Pseudomonas putida. Biochemistry. 1993; 32(48):12959-12967. View Publication
Schmidt JM, Brueschweiler R, Ernst RR, Dunbrack RL, Joseph D, Karplus M. Molecular dynamics simulation of the proline conformational equilibrium and dynamics in antamanide using the CHARMM force field. Journal of the American Chemical Society. 1993; 115(19):8747-8756. View Publication
MACKERELL AD, BASHFORD D, BELLOTT M, DUNBRACK RL, FIELD MJ, FISCHER S, ... KARPLUS M . SELF-CONSISTENT PARAMETERIZATION OF BIOMOLECULES FOR MOLECULAR MODELING AND CONDENSED PHASE SIMULATIONS. FASEB JOURNAL. 1992; 6:A143. View Publication
Karplus M, Evanseck JD, Joseph D, Bash PA, Field MJ . Simulation analysis of triose phosphate isomerase: conformational transition and catalysis. Faraday Discuss. 1992; 93:239-248. View Publication
Joseph-Mccarthy D. Theoretical approaches to the study of the structure and reactivity of the enzyme triosephosphate isomerase. 1992.
Joseph D, Petsko GA, Karplus M. Anatomy of a conformational change: hinged "lid" motion of the triosephosphate isomerase loop. Science. 1990; 249(4975):1425-1428. View Publication
Lehrer SS, Joseph D. Differences in local conformation around cysteine residues in alpha alpha, alpha beta, and beta beta rabbit skeletal tropomyosin. Arch Biochem Biophys. 1987; 256(1):1-9. View Publication

This graph shows the total number of publications by year, by first, middle/unknown, or last author.

Bar chart showing 101 publications over 33 distinct years, with a maximum of 10 publications in 2005 and 2007

Bar chart showing 101 publications over 33 distinct years, with a maximum of 10 publications in 2005 and 2007

Year	Publications
1987	1
1990	1
1992	3
1993	2
1994	2
1995	1
1996	2
1997	2
1998	1
1999	1
2000	3
2001	4
2003	3
2004	3
2005	10
2006	7
2007	10
2008	7
2009	3
2010	2
2011	1
2012	3
2014	2
2015	1
2016	1
2017	1
2020	2
2021	4
2022	1
2023	3
2024	8
2025	3
2026	3

Media Mentions

Farmworker fairness, nasal spray fix, even more lottos: News from around our 50 states

USA Today 5/26/2021

2016 Boston University: Boston University Chemistry Convocation Distinguished Alumni Speaker

2016-2017 Gates Foundation: Grand Challenges Explorations Award, Integrated Systems Biology for Phage/Microbiome Modeling

2015-2017 Massachusetts Life Science Center: Cooperative Research Matching Grant, EBX-001: Eradicating Persistent P. Aeruginosa Infections in CF

2005 Wyeth Research: Wyeth Above and Beyond Award

2004 Wyeth Research: Wyeth Research Team of the Year Award

2004 Wyeth Research: Wyeth Chemical Screening Sciences Publication Award

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