Markus K. Dahlgren

发表

Accurate Binding Free Energy Predictions in Fragment Optimization

Daniel Cappel, Woody Sherman, Robert Abel, 2015, J. Chem. Inf. Model..

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.

Robert Abel, Lingle Wang, Richard A. Friesner, 2019, Journal of chemical theory and computation.

Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields

William L. Jorgensen, Julian Tirado-Rives, Markus K. Dahlgren, 2013, J. Chem. Inf. Model..

Virtual screening reveals allosteric inhibitors of the Toxoplasma gondii thymidylate synthase-dihydrofolate reductase.

William L. Jorgensen, Markus K. Dahlgren, Karen S. Anderson, 2014, Bioorganic & medicinal chemistry letters.

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

Jennifer L. Knight, Markus K. Dahlgren, Edward D Harder, 2016, Journal of chemical theory and computation.

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.

Jennifer L. Knight, Markus K. Dahlgren, Edward D Harder, 2015, Journal of the American Chemical Society.

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.

Gregory A Ross, Markus K. Dahlgren, Gregory A. Ross, 2021, Journal of chemical theory and computation.

Design, synthesis, and multivariate quantitative structure-activity relationship of salicylanilides--potent inhibitors of type III secretion in Yersinia.

Markus K. Dahlgren, A. Linusson, M. Dahlgren, 2007, Journal of medicinal chemistry.

Potent and Selective TYK2-JH1 Inhibitors Highly Efficacious in Rodent Model of Psoriasis.

Markus K. Dahlgren, J. McElwee, Mee Shelley, 2022, Bioorganic & medicinal chemistry letters.

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

Markus K. Dahlgren, Ivan Tubert Brohman, A. Bortolato, 2019, J. Chem. Inf. Model..

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Virtual screening and optimization yield low-nanomolar inhibitors of the tautomerase activity of Plasmodium falciparum macrophage migration inhibitory factor.

Julian Tirado-Rives, Markus K. Dahlgren, William L Jorgensen, 2012, Journal of medicinal chemistry.

Pre-clinical pharmacokinetics and anti-chlamydial activity of salicylidene acylhydrazide inhibitors of bacterial type III secretion

Markus K. Dahlgren, Anatoly V. Slepenkin, E. Peterson, 2012, The Journal of Antibiotics.

Statistical molecular design of balanced compound libraries for QSAR modeling.

Markus K. Dahlgren, Ida E. Andersson, A Linusson, 2010, Current medicinal chemistry.

Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the Gram-negative bacterium Yersinia.

Anna Linusson, Markus K. Dahlgren, Mikael Elofsson, 2010, Bioorganic & medicinal chemistry.

Illuminating HIV gp120-Ligand Recognition through Computationally-Driven Optimization of Antibody-Recruiting Molecules.

Markus K. Dahlgren, Robert A. Domaoal, W. L. Jorgensen, 2014, Chemical science.

Statistical molecular design, QSAR modeling, and scaffold hopping – Development of type III secretion inhibitors in Gram negative bacteria

Markus K. Dahlgren, M. Dahlgren, 2010 .

Discovery of a novel class of D-amino acid oxidase (DAO) inhibitors with the Schrödinger computational platform

Markus K. Dahlgren, L. Frye, T. Day, 2021 .