T. E. Balius

发表

Ultra-large library docking for discovering new chemotypes

Yurii S. Moroz, Matthew J. O’Meara, J. Irwin, 2019, Nature.

Homologous ligands accommodated by discrete conformations of a buried cavity

Brian K. Shoichet, Trent E. Balius, Marcus Fischer, 2015, Proceedings of the National Academy of Sciences.

Origins of resistance to the HIVgp41 viral entry inhibitor T20.

Trent E Balius, T. E. Balius, Sudipto Mukherjee, 2010, Biochemistry.

Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A.

S. Swaminathan, P. Tonge, T. E. Balius, 2015, Bioorganic & medicinal chemistry.

Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.

J. Irwin, B. Shoichet, J. Taunton, 2019, Journal of the American Chemical Society.

Targeting Fatty Acid Binding Protein (FABP) Anandamide Transporters – A Novel Strategy for Development of Anti-Inflammatory and Anti-Nociceptive Drugs

S. Haj-Dahmane, D. Deutsch, T. E. Balius, 2012, PloS one.

DOCK 6: Impact of new features and current docking performance

William J. Allen, Irwin D. Kuntz, Sudipto Mukherjee, 2015, J. Comput. Chem..

A practical guide to large-scale docking

Reed M. Stein, J. Irwin, B. Shoichet, 2021, Nature Protocols.

The small molecule BI-2852 induces a nonfunctional dimer of KRAS

P. Alexander, D. Esposito, F. McCormick, 2020, Proceedings of the National Academy of Sciences.

Quantitative prediction of fold resistance for inhibitors of EGFR.

Trent E Balius, T. E. Balius, R. Rizzo, 2009, Biochemistry.

Testing inhomogeneous solvation theory in structure-based ligand discovery

Michael K Gilson, Tom Kurtzman, Brian K Shoichet, 2017, Proceedings of the National Academy of Sciences.

RAS Nanoclusters: Dynamic Signaling Platforms Amenable to Therapeutic Intervention

T. E. Balius, A. Stephen, Que N. Van, 2021, Biomolecules.

Docking Validation Resources: Protein Family and Ligand Flexibility Experiments

Sudipto Mukherjee, Trent E. Balius, Robert C. Rizzo, 2010, J. Chem. Inf. Model..

Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets

William J. Allen, Trent E. Balius, Robert C. Rizzo, 2017, J. Comput. Chem..

Grid‐based molecular footprint comparison method for docking and de novo design: Application to HIVgp41

William J. Allen, Sudipto Mukherjee, Trent E. Balius, 2013, J. Comput. Chem..

Property-Unmatched Decoys in Docking Benchmarks

Brian K. Shoichet, John J. Irwin, Trent E. Balius, 2021, J. Chem. Inf. Model..

Evaluation of DOCK 6 as a pose generation and database enrichment tool

Sudipto Mukherjee, David A. Case, Daniel R. Roe, 2012, Journal of Computer-Aided Molecular Design.

Energy penalties enhance flexible receptor docking in a model cavity

B. Shoichet, T. E. Balius, I. Singh, 2021, Proceedings of the National Academy of Sciences.

Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange

Daniel Zaidman, Nir London, John E Burke, 2018, J. Chem. Inf. Model..

Vorinostat increases carboplatin and paclitaxel activity in non‐small cell lung cancer cells

Taofeek K Owonikoko, Trent E Balius, T. Owonikoko, 2010, International journal of cancer.

DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking.

T. E. Balius, Mayukh Chakrabarti, Y. Tan, 2023, Journal of computational chemistry.

Quantitative prediction of fold resistance for inhibitors of EGFR.

T. E. Balius, R. Rizzo, 2009, Biochemistry.

Implementation and evaluation of a docking‐rescoring method using molecular footprint comparisons

Sudipto Mukherjee, Trent E. Balius, Robert C. Rizzo, 2011, J. Comput. Chem..

Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking.

J. Irwin, B. Shoichet, J. Taunton, 2019, Journal of the American Chemical Society.

Structural dynamics of RAF1-HSP90-CDC37 and HSP90 complexes reveal asymmetric client interactions and key structural elements

T. E. Balius, Mayukh Chakrabarti, D. Simanshu, 2024, Communications Biology.