Publications
Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors
Stephen J. Capuzzi, Wei Sun, Eugene N. Muratov, Carles Martínez-Romero, Shihua He, Wenjun Zhu, Hao Li, Gregory Tawa, Ethan G. Fisher, Miao Xu, Paul Shinn, Xiangguo Qiu, Adolfo García-Sastre, Wei Zheng, Alexander Tropsha
April 6, 2018
An open science rare diseases research initiative: the University of North Carolina Catalyst
Kaleb Naegeli, Tammy Havener, Wen Yih Aw, Ed Anderson, Dave Morris
March 19, 2019
Design of a GAK/EGFR inhibitor set to interrogate the relationship of EGFR and GAK in chordoma
Asquith C. R. M., Naegeli N.; East M. P., Laitinen T., Havener T. M., Wells C. I., Johnson G. L., Drewry D. H., Zuercher W. J., Morris D. C.
2019
Targeting an EGFR water network using novel 4‐anilinoquin(az)olines inhibitors for chordoma
Asquith C. R. M.*, Maffuid K. A., Laitinen T., Torrice C. D., Tizzard G. J., Crona D. J., Zuercher W. J.*
2019
Alarms about Structural Alerts
Alves, V.; Muratov, E.; Capuzzi, S.; Politi, R.; Low, Y.; Braga, R.; Zakharov, A. V.; Sedykh, A.; Mokshyna, E.; Farag, S.; et al.
August 21, 2016
Cell Invasion In Vivo via Rapid Exocytosis of a Transient Lysosome-Derived Membrane Domain
Naegeli, K. M.; Hastie, E.; Garde, A.; Wang, Z.; Keeley, D. P.; Gordon, K. L.; Pani, A. M.; Kelley, L. C.; Morrissey, M. A.; Chi, Q.; et al.
November 2017
Chembench: A Publicly Accessible, Integrated Cheminformatics Portal
Capuzzi, S. J.; Kim, I. S.-J.; Lam, W. I.; Thornton, T. E.; Muratov, E. N.; Pozefsky, D.; Tropsha, A.
Feb. 27, 2017
Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides?
Vinicius M. Alves, Eugene N. Muratov, Alexey Zakharov, Nail N. Muratov, Carolina H. Andrade, Alexander Tropsha
February 2018
Cheminformatics-driven discovery of polymeric micelle formulations for poorly soluble drugs
Vinicius M. Alves, Duhyeong Hwang, Eugene Muratov, Marina Sokolsky-Papkov, Ekaterina Varlamova, Natasha Vinod, Chaemin Lim, Carolina H. Andrade, Alexander Tropsha, Alexander Kabanov
June 2019
Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships
Yen S. Low, Vinicius M. Alves, Denis Fourches, Alexander Sedykh, Carolina Horta Andrade, Eugene N. Muratov, Ivan Rusyn, Alexander Tropsha
Nov. 28, 2016
Chemotext: A Publicly Available Web Server for Mining Drug-Target-Disease Relationships in PubMed
Stephen J. Capuzzi, Thomas E. Thornton, Kammy Liu, Nancy Baker, Wai In Lam, Colin P. O’Banion, Eugene N. Muratov, Diane Pozefsky, Alexander Tropsha
Feb. 26, 2018
Design and Profiling of a Subcellular Targeted Optogenetic cAMP-Dependent Protein Kinase
Colin P. O’Banion, Melanie A. Priestman, Robert M. Hughes, Laura E. Herring, Stephen J. Capuzzi, David S. Lawrence
Jan. 18, 2018
Design of a Cyclin G Associated Kinase (GAK)/Epidermal Growth Factor Receptor (EGFR) Inhibitor Set to Interrogate the Relationship of EGFR and GAK in Chordoma
Christopher R. M. Asquith, Kaleb M. Naegeli, Michael P. East, Tuomo Laitinen, Tammy M. Havener, Carrow I. Wells, Gary L. Johnson, David H. Drewry, William J. Zuercher, David C. Morris
May 9, 2019
Design, synthesis and evaluation of antiproliferative activity of fluorinated betulinic acid
Jizhen Li, Ling-Chu Chang, Kan-Yen Hsieh, Pei-Ling Hsu, Stephen J. Capuzzi, Ying-Chao Zhang, Kang-Po Li, Susan L. Morris-Natschke, Masuo Goto, Kuo-Hsiung Lee
July 1, 2019
Exploiting machine learning for end-to-end drug discovery and development
Sean Ekins, Ana C. Puhl, Kimberley M. Zorn, Thomas R. Lane, Daniel P. Russo, Jennifer J. Klein, Anthony J. Hickey, Alex M. Clark
May 2019
Modernization of Enoxaparin Molecular Weight Determination Using Homogeneous Standards
Katelyn M. Arnold, Stephen J. Capuzzi, Yongmei Xu, Eugene N. Muratov, Kevin Carrick, Anita Y. Szajek, Alexander Tropsha, Jian Liu
22 July 22, 2017
Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure-Activity Relationship Models
Vinicius M. Alves, Alexander Golbraikh, Stephen J. Capuzzi, Kammy Liu, Wai In Lam, Daniel Robert Korn, Diane Pozefsky, Carolina Horta Andrade, Eugene N. Muratov, Alexander Tropsha
June 25, 2018
Oy Vey! A Comment on “Machine Learning of Toxicological Big Data Enables Read-Across Structure Activity Relationships Outperforming Animal Test Reproducibility”
Vinicius M. Alves, Joyce Borba, Stephen J. Capuzzi, Eugene Muratov, Carolina H. Andrade, Ivan Rusyn, Alexander Tropsha
Jan. 1, 2019
Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals
Rodolpho C. Braga, Vinicius M. Alves, Eugene N. Muratov, Judy Strickland, Nicole Kleinstreuer, Alexander Trospsha, Carolina Horta Andrade
May 22, 2017
Progress towards a public chemogenomic set for protein kinases and a call for contributions
David H. Drewry, Carrow I. Wells, David M. Andrews, Richard Angell, Hassan Al-Ali, Alison D. Axtman, Stephen J. Capuzzi, Jonathan M. Elkins, Peter Ettmayer, Mathias Frederiksen, Opher Gileadi, Nathanael Gray, Alice Hooper, Stefan Knapp, Stefan Laufer, Ulrich Luecking, Michael Michaelides, Susanne Müller, Eugene Muratov, R. Aldrin Denny, Kumar S. Saikatendu, Daniel K. Treiber, William J. Zuercher, Timothy M. Willson
2017
QSAR models of human data can enrich or replace LLNA testing for human skin sensitization
Vinicius M. Alves, Stephen J. Capuzzi, Eugene Muratov, Rodolpho C. Braga, Thomas Thornton, Denis Fourches, Judy Strickland, Nicole Kleinstreuer, Carolina H. Andrade, Alexander Tropsha
Dec 21, 2016
QSAR-Driven Design and Discovery of Novel Compounds With Antiplasmodial and Transmission Blocking Activities
Marilia N. N. Lima, Cleber C. Melo-Filho, Gustavo C. Cassiano, Bruno J. Neves, Vinicius M. Alves, Rodolpho C. Braga, Pedro V. L. Cravo, Eugene N. Muratov, Juliana Calit, Daniel Y. Bargieri, Fabio T. M. Costa, Carolina H. Andrade
2018
SGC-GAK-1: A Chemical Probe for Cyclin G Associated Kinase (GAK)
Christopher R. M. Asquith, Benedict-Tilman Berger, Jing Wan, James M. Bennett, Stephen J. Capuzzi, Daniel J. Crona, David H. Drewry, Michael P. East, Jonathan M. Elkins, Oleg Fedorov, Paulo H. Godoi, Debra M. Hunter, Stefan Knapp, Susanne Müller, Chad D. Torrice, Carrow I. Wells, H. Shelton Earp, Timothy M. Willson, William J. Zuercher
March 14, 2019
Tapinarof Is a Natural AhR Agonist that Resolves Skin Inflammation in Mice and Humans
Susan H. Smith, Channa Jayawickreme, David J. Rickard, Edwige Nicodeme, Thi Bui, Cathy Simmons, Cathy Simmons, Jessica Neil, William M. Pryor, David Mayhew, Deepak K. Rajpal, Katrina Creech, Sylvia Furst, James Lee, Dalei Wu, Fraydoon Rastinejad, Timothy M. Willson, Fabrice Viviani, David C. Morris, John T. Moore, Javier Cote-Sierra
October 2017
Why Wait? The Case for Treating Tuberculosis with Inhaled Drugs
Miriam Braunstein, Anthony J. Hickey, Sean Ekins
Oct. 24, 2019