- Publication
- Feb 16, 2023
Structure-based assessment and druggability classification of protein-protein interaction sites
Lara Alzyoud, et al. Scientific Reports, 2023, 12, 7975- Publication
- Sep 9, 2020
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, et al. BioRxiv, 2020, Preprint, XXX-XXX- Publication
- Jun 28, 2019
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, et al. Nature Communications, 2019, 10, 2691 (2019)- Publication
- Sep 8, 2015
Driving forces for ligand migration in the leucine transporter
Jorgensen, et al. Chem. Biol. Drug Des, 2008, 72, 265-272- Publication
- Sep 8, 2015
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Halgren, et al. J. Chem. Inf. Model., 2009, 49, 377-389- Publication
- Sep 8, 2015
New method for fast and accurate binding-site identification and analysis
Halgren, et al. Chem. Biol. Drug Des., 2007, 69, 146-148- Publication
- Sep 8, 2015
A Computational Approach to Enzyme Design: Predicting ‘-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, et al. J. Chem. Inf. Model., 2014, 54(8), 2334-2346- Publication
- Sep 8, 2015
Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase
Gannavaram, et al. Biochemistry, 2014, 53(41), 6574-6583- Publication
- Jul 17, 2015
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699
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