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1.
On Ternary Complex Stability in Protein Degradation: In Silico Molecular Glue Binding Affinity Calculations.
J Chem Inf Model
; 63(8): 2382-2392, 2023 04 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-37037192
2.
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.
J Comput Aided Mol Des
; 36(9): 623-638, 2022 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-36114380
3.
Functional and structural analysis of cytokine-selective IL6ST defects that cause recessive hyper-IgE syndrome.
J Allergy Clin Immunol
; 148(2): 585-598, 2021 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-33771552
4.
Investigation into MAO B-Mediated Formation of CC112273, a Major Circulating Metabolite of Ozanimod, in Humans and Preclinical Species: Stereospecific Oxidative Deamination of (S)-Enantiomer of Indaneamine (RP101075) by MAO B.
Drug Metab Dispos
; 49(8): 601-609, 2021 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-34011531
5.
TRPA1 ankyrin repeat six interacts with a small molecule inhibitor chemotype.
Proc Natl Acad Sci U S A
; 115(48): 12301-12306, 2018 11 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-30429323
6.
Delineating the role of cooperativity in the design of potent PROTACs for BTK.
Proc Natl Acad Sci U S A
; 115(31): E7285-E7292, 2018 07 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-30012605
7.
Machine Learning for Prioritization of Thermostabilizing Mutations for G-Protein Coupled Receptors.
Biophys J
; 117(11): 2228-2239, 2019 12 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-31703801
8.
Cyclic Peptide Design Guided by Residual Dipolar Couplings, J-Couplings, and Intramolecular Hydrogen Bond Analysis.
J Org Chem
; 84(8): 4803-4813, 2019 04 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-30605335
9.
Inducing protein-protein interactions with molecular glues.
Bioorg Med Chem Lett
; 28(15): 2585-2592, 2018 08 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-29980357
10.
Novel Methods for Prioritizing "Close-In" Analogs from Structure-Activity Relationship Matrices.
J Chem Inf Model
; 57(7): 1667-1676, 2017 07 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-28657313
11.
Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.
J Chem Inf Model
; 57(4): 897-909, 2017 04 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-28319380
12.
Molecular Basis for Inhibition of the Na+/Citrate Transporter NaCT (SLC13A5) by Dicarboxylate Inhibitors.
Mol Pharmacol
; 90(6): 755-765, 2016 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-27683012
13.
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
J Comput Aided Mol Des
; 30(12): 1139-1141, 2016 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-28013427
14.
Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.
Angew Chem Int Ed Engl
; 55(33): 9601-5, 2016 08 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27355874
15.
Neighborhood-based prediction of novel active compounds from SAR matrices.
J Chem Inf Model
; 54(3): 801-9, 2014 Mar 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-24593807
16.
Novel 3-O-carbamoyl erythromycin A derivatives (carbamolides) with activity against resistant staphylococcal and streptococcal isolates.
Bioorg Med Chem Lett
; 23(6): 1727-31, 2013 Mar 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-23414806
17.
Structural basis for effectiveness of siderophore-conjugated monocarbams against clinically relevant strains of Pseudomonas aeruginosa.
Proc Natl Acad Sci U S A
; 107(51): 22002-7, 2010 Dec 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-21135211
18.
Identification of Small Molecule Inhibitors and Ligand Directed Degraders of Calcium/Calmodulin Dependent Protein Kinase Kinase 1 and 2 (CaMKK1/2).
J Med Chem
; 66(23): 15750-15760, 2023 12 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-38009718
19.
Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization.
Proteins
; 80(3): 871-83, 2012 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-22223256
20.
Early insights into the interactions of different ß-lactam antibiotics and ß-lactamase inhibitors against soluble forms of Acinetobacter baumannii PBP1a and Acinetobacter sp. PBP3.
Antimicrob Agents Chemother
; 56(11): 5687-92, 2012 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-22908165