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· publication by Schrödinger author
Virtual Screening of Soybean Protein Isolate-Binding Phytochemicals and Interaction Characterization
Panhang Liu, Annan Wu, Yi Song and Jing Zhao
Foods, 2023, 12(2), 272View
Materials Science
Structure-based assessment and druggability classification of protein–protein interaction sites
Lara Alzyoud, Richard A. Bryce, Mohammad Al Sorkhy, Noor Atatreh & Mohammad A. Ghattas
Scientific Reports, 2023, 12, 7975View
Small Molecule Drug Discovery
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, H.; Selvaggio, G.; Pearlstein, R.A.
BioRxiv, 2020, Preprint, XXX-XXXView
Small Molecule Drug Discovery
·Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, G.; Albanese, S. K.; Xie, W.; Kazansky, Y.; Worroll, D. et al.
Nature Communications, 2019, 10, 2691 (2019)View
Small Molecule Drug Discovery
·A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, S.; Kumar, R.; Martinez, C.; Karmilowicz, M.J.; Ghosh, P.; Abramov, Y.A.; Martin, V.; Sherman, W.
J. Chem. Inf. Model., 2014, 54(8), 2334-2346View
Biologics Drug Discovery
·Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase
Gannavaram, S.; Sirin, S.; Sherman, W.; Gadda, G.
Biochemistry, 2014, 53(41), 6574-6583View
Biologics Drug Discovery
·Improved docking of polypeptides with Glide
Tubert-Brohman, I.; Sherman, W.; Repasky, M.; Beuming, T.
J. Chem. Inf. Model., 2013, 53(7), 1689-1699View
Small Molecule Drug Discovery
·Identifying and characterizing binding sites and assessing druggability
Halgren, T.
J. Chem. Inf. Model., 2009, 49, 377–389View
Small Molecule Drug Discovery
Driving forces for ligand migration in the leucine transporter
Jorgensen, A. M.; Topiol, S.
Chem. Biol. Drug Des, 2008, 72, 265-272View
Small Molecule Drug Discovery
·New method for fast and accurate binding-site identification and analysis
Halgren, T.
Chem. Biol. Drug Des., 2007, 69, 146–148View