OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Lu, Chao, Wu, Chuanjie, Ghoreishi, Delaram, Chen, Wei, Wang, Lingle, Damm, Wolfgang, Ross, Gregory A, Dahlgren, Markus K, Russell, Ellery, Von Bargen, Christopher D, Abel, Robert, Friesner, Richard A, Harder, Edward D
Published in Journal of chemical theory and computation (13.07.2021)
Published in Journal of chemical theory and computation (13.07.2021)
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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Roos, Katarina, Wu, Chuanjie, Damm, Wolfgang, Reboul, Mark, Stevenson, James M, Lu, Chao, Dahlgren, Markus K, Mondal, Sayan, Chen, Wei, Wang, Lingle, Abel, Robert, Friesner, Richard A, Harder, Edward D
Published in Journal of chemical theory and computation (12.03.2019)
Published in Journal of chemical theory and computation (12.03.2019)
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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
Harder, Edward, Damm, Wolfgang, Maple, Jon, Wu, Chuanjie, Reboul, Mark, Xiang, Jin Yu, Wang, Lingle, Lupyan, Dmitry, Dahlgren, Markus K, Knight, Jennifer L, Kaus, Joseph W, Cerutti, David S, Krilov, Goran, Jorgensen, William L, Abel, Robert, Friesner, Richard A
Published in Journal of chemical theory and computation (12.01.2016)
Published in Journal of chemical theory and computation (12.01.2016)
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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, Lingle, Wu, Yujie, Deng, Yuqing, Kim, Byungchan, Pierce, Levi, Krilov, Goran, Lupyan, Dmitry, Robinson, Shaughnessy, Dahlgren, Markus K, Greenwood, Jeremy, Romero, Donna L, Masse, Craig, Knight, Jennifer L, Steinbrecher, Thomas, Beuming, Thijs, Damm, Wolfgang, Harder, Ed, Sherman, Woody, Brewer, Mark, Wester, Ron, Murcko, Mark, Frye, Leah, Farid, Ramy, Lin, Teng, Mobley, David L, Jorgensen, William L, Berne, Bruce J, Friesner, Richard A, Abel, Robert
Published in Journal of the American Chemical Society (25.02.2015)
Published in Journal of the American Chemical Society (25.02.2015)
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Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia
Dahlgren, Markus K., Zetterström, Caroline E., Gylfe, Åsa, Linusson, Anna, Elofsson, Mikael
Published in Bioorganic & medicinal chemistry (01.04.2010)
Published in Bioorganic & medicinal chemistry (01.04.2010)
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Pre-clinical pharmacokinetics and anti-chlamydial activity of salicylidene acylhydrazide inhibitors of bacterial type III secretion
Ur-Rehman, Tofeeq, Slepenkin, Anatoly, Chu, Hencelyn, Blomgren, Anders, Dahlgren, Markus K, Zetterström, Caroline E, Peterson, Ellena M, Elofsson, Mikael, Gylfe, Åsa
Published in Journal of antibiotics (01.08.2012)
Published in Journal of antibiotics (01.08.2012)
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Illuminating HIV gp120-Ligand Recognition through Computationally-Driven Optimization of Antibody-Recruiting Molecules
Parker, Christopher G, Dahlgren, Markus K, Tao, Ran N, Li, Don T, Douglass, Jr, Eugene F, Shoda, Takuji, Jawanda, Navneet, Spasov, Krasimir A, Lee, Sangil, Zhou, Nannan, Domaoal, Robert A, Sutton, Richard E, Anderson, Karen S, Jorgensen, William L, Krystal, Mark, Spiegel, David A
Published in Chemical science (Cambridge) (2014)
Published in Chemical science (Cambridge) (2014)
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Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors
Konze, Kyle D, Bos, Pieter H, Dahlgren, Markus K, Leswing, Karl, Tubert-Brohman, Ivan, Bortolato, Andrea, Robbason, Braxton, Abel, Robert, Bhat, Sathesh
Published in Journal of chemical information and modeling (23.09.2019)
Published in Journal of chemical information and modeling (23.09.2019)
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Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform
Tang, Haifeng, Jensen, Kristian, Houang, Evelyne, McRobb, Fiona M, Bhat, Sathesh, Svensson, Mats, Bochevarov, Art, Day, Tyler, Dahlgren, Markus K, Bell, Jeffery A, Frye, Leah, Skene, Robert J, Lewis, James H, Osborne, James D, Tierney, Jason P, Gordon, James A, Palomero, Maria A, Gallati, Caroline, Chapman, Robert S L, Jones, Daniel R, Hirst, Kim L, Sephton, Mark, Chauhan, Alka, Sharpe, Andrew, Tardia, Piero, Dechaux, Elsa A, Taylor, Andrea, Waddell, Ross D, Valentine, Andrea, Janssens, Holden B, Aziz, Omar, Bloomfield, Dawn E, Ladha, Sandeep, Fraser, Ian J, Ellard, John M
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor
Dahlgren, Markus K., Baeza Garcia, Alvaro, Hare, Alissa A., Tirado-Rives, Julian, Leng, Lin, Bucala, Richard, Jorgensen, William L.
Published in Journal of medicinal chemistry (26.11.2012)
Published in Journal of medicinal chemistry (26.11.2012)
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Design, Synthesis, and Multivariate Quantitative Structure−Activity Relationship of SalicylanilidesPotent Inhibitors of Type III Secretion in Yersinia
Dahlgren, Markus K, Kauppi, Anna M, Olsson, Ing-Marie, Linusson, Anna, Elofsson, Mikael
Published in Journal of medicinal chemistry (29.11.2007)
Published in Journal of medicinal chemistry (29.11.2007)
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Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase-dihydrofolate reductase
Sharma, Hitesh, Landau, Mark J, Sullivan, Todd J, Kumar, Vidya P, Dahlgren, Markus K, Jorgensen, William L, Anderson, Karen S
Published in Bioorganic & medicinal chemistry letters (15.02.2014)
Published in Bioorganic & medicinal chemistry letters (15.02.2014)
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Discovery of a Novel Class of D-Amino Acid Oxidase Inhibitors Usingthe Schro?dinger Computational Platform
Tang, Haifeng, Jensen, Kristian, Houang, Evelyne, McRobb, Fiona M., Bhat, Sathesh, Svensson, Mats, Bochevarov, Art, Day, Tyler, Dahlgren, Markus K., Bell, Jeffery A., Frye, Leah, Skene, Robert J., Lewis, James H., Osborne, James D., Tierney, Jason P., Gordon, James A., Palomero, Maria A., Gallati, Caroline, Chapman, Robert S. L., Jones, Daniel R., Hirst, Kim L., Sephton, Mark, Chauhan, Alka, Sharpe, Andrew, Tardia, Piero, Dechaux, Elsa A., Taylor, Andrea, Waddell, Ross D., Valentine, Andrea, Janssens, Holden B., Aziz, Omar, Bloomfield, Dawn E., Ladha, Sandeep, Fraser, Ian J., Ellard, John M.
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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Journal Article
Discovery of a Novel Class of d‑Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform
Tang, Haifeng, Jensen, Kristian, Houang, Evelyne, McRobb, Fiona M., Bhat, Sathesh, Svensson, Mats, Bochevarov, Art, Day, Tyler, Dahlgren, Markus K., Bell, Jeffery A., Frye, Leah, Skene, Robert J., Lewis, James H., Osborne, James D., Tierney, Jason P., Gordon, James A., Palomero, Maria A., Gallati, Caroline, Chapman, Robert S. L., Jones, Daniel R., Hirst, Kim L., Sephton, Mark, Chauhan, Alka, Sharpe, Andrew, Tardia, Piero, Dechaux, Elsa A., Taylor, Andrea, Waddell, Ross D., Valentine, Andrea, Janssens, Holden B., Aziz, Omar, Bloomfield, Dawn E., Ladha, Sandeep, Fraser, Ian J., Ellard, John M.
Published in Journal of medicinal chemistry (12.05.2022)
Published in Journal of medicinal chemistry (12.05.2022)
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Illuminating HIV gp120-ligand recognition through computationally-driven optimization of antibody-recruiting moleculesElectronic supplementary information (ESI) available. See DOI: 10.1039/c4sc00484a
Parker, Christopher G, Dahlgren, Markus K, Tao, Ran N, Li, Don T, Douglass, Eugene F, Shoda, Takuji, Jawanda, Navneet, Spasov, Krasimir A, Lee, Sangil, Zhou, Nannan, Domaoal, Robert A, Sutton, Richard E, Anderson, Karen S, Krystal, Mark, Jorgensen, William L, Spiegel, David A
Year of Publication 07.05.2014
Year of Publication 07.05.2014
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Statistical molecular design of balanced compound libraries for QSAR modeling
Linusson, A, Elofsson, M, Andersson, I E, Dahlgren, M K
Published in Current medicinal chemistry (2010)
Published in Current medicinal chemistry (2010)
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