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Far away from the lamppost.
- Published in:
- PLoS Biology, 2018, v. 16, n. 12, p. 1, doi. 10.1371/journal.pbio.3000067
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- Article
Virtual screening of chemical libraries.
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- Nature, 2004, v. 432, n. 7019, p. 862, doi. 10.1038/nature03197
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- Article
Large-scale prediction and testing of drug activity on side-effect targets.
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- Nature, 2012, v. 486, n. 7403, p. 361, doi. 10.1038/nature11159
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- Article
Predicting new molecular targets for known drugs.
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- Nature, 2009, v. 462, n. 7270, p. 175, doi. 10.1038/nature08506
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- Article
Structure-based activity prediction for an enzyme of unknown function.
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- Nature, 2007, v. 448, n. 7155, p. 775, doi. 10.1038/nature05981
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- Article
Re-examining the role of Lys67 in class C β-lactamase catalysis.
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- Protein Science: A Publication of the Protein Society, 2009, v. 18, n. 3, p. 662, doi. 10.1002/pro.60
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- Article
Protein-protein docking with multiple residue conformations and residue substitutions.
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- Protein Science: A Publication of the Protein Society, 2002, v. 11, n. 6, p. 1393, doi. 10.1110/ps.2830102
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- Article
Interaction energies between β-lactam antibiotics and E. coli penicillin-binding protein 5 by reversible thermal denaturation.
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- Protein Science: A Publication of the Protein Society, 2001, v. 10, n. 6, p. 1254, doi. 10.1110/ps.52001
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- Article
The complexed structure and antimicrobial activity of a non-β-lactam inhibitor of AmpC β-lactamase.
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- Protein Science: A Publication of the Protein Society, 1999, v. 8, n. 11, p. 2330, doi. 10.1110/ps.8.11.2330
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- Article
Functional analyses of AmpC β-lactamase through differential stability.
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- Protein Science: A Publication of the Protein Society, 1999, v. 8, n. 9, p. 1816, doi. 10.1110/ps.8.9.1816
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- Article
Flexible ligand docking using conformational ensembles.
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- Protein Science: A Publication of the Protein Society, 1998, v. 7, n. 4, p. 938, doi. 10.1002/pro.5560070411
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- Article
The Presynaptic Component of the Serotonergic System is Required for Clozapine's Efficacy.
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- Neuropsychopharmacology, 2011, v. 36, n. 3, p. 638, doi. 10.1038/npp.2010.195
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- Article
Prediction of enzymatic pathways by integrative pathway mapping.
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- eLife, 2018, p. 1, doi. 10.7554/eLife.31097
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- Article
Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets.
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- eLife, 2017, p. 1, doi. 10.7554/eLife.25818.001
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- Article
Publisher Correction: A practical guide to large-scale docking.
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- 2022
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- Correction Notice
A practical guide to large-scale docking.
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- Nature Protocols, 2021, v. 16, n. 10, p. 4799, doi. 10.1038/s41596-021-00597-z
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- Article
No free energy lunch.
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- Nature Biotechnology, 2007, v. 25, n. 10, p. 1109, doi. 10.1038/nbt1007-1109
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- Article
Relating protein pharmacology by ligand chemistry.
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- Nature Biotechnology, 2007, v. 25, n. 2, p. 197, doi. 10.1038/nbt1284
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- Article
Automated docking with grid-based energy evaluation.
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- Journal of Computational Chemistry, 1992, v. 13, n. 4, p. 505, doi. 10.1002/jcc.540130412
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- Article
Molecular docking using shape descriptors.
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- Journal of Computational Chemistry, 1992, v. 13, n. 3, p. 380, doi. 10.1002/jcc.540130311
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- Article
Ligand Pose and Orientational Sampling in Molecular Docking.
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- PLoS ONE, 2013, v. 8, n. 10, p. 1, doi. 10.1371/journal.pone.0075992
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- Article
Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities.
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- PLoS ONE, 2013, v. 8, n. 7, p. 1, doi. 10.1371/journal.pone.0069153
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- Article
Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65.
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- Nature, 2015, v. 527, n. 7579, p. 477, doi. 10.1038/nature15699
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- Article
A pharmacological organization of G protein-coupled receptors.
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- Nature Methods, 2013, v. 10, n. 2, p. 140, doi. 10.1038/nmeth.2324
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- Article
Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
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- Nature Chemistry, 2014, v. 6, n. 7, p. 575, doi. 10.1038/nchem.1954
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- Article
Drug discovery: Nature's pieces.
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- Nature Chemistry, 2013, v. 5, n. 1, p. 9, doi. 10.1038/nchem.1537
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- Article
Noncovalent interaction energies in covalent complexes: TEM-1 β-lactamase and β-lactams.
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- Proteins, 2002, v. 47, n. 1, p. 86, doi. 10.1002/prot.10058
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- Article
Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation.
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- Proteins, 2001, v. 42, n. 2, p. 279, doi. 10.1002/1097-0134(20010201)42:2<279::AID-PROT150>3.0.CO;2-U
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- Article
Ligand solvation in molecular docking.
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- Proteins, 1999, v. 34, n. 1, p. 4, doi. 10.1002/(SICI)1097-0134(19990101)34:1<4::AID-PROT2>3.0.CO;2-6
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- Article
One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
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- ChemBioChem, 2015, v. 16, n. 11, p. 1560, doi. 10.1002/cbic.201500196
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- Article
Inside Cover: One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites (ChemBioChem 11/2015).
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- ChemBioChem, 2015, v. 16, n. 11, p. 1526, doi. 10.1002/cbic.201590029
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- Article
<i>In Silico</i> Molecular Comparisons of <i>C. elegans</i> and Mammalian Pharmacology Identify Distinct Targets That Regulate Feeding.
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- PLoS Biology, 2013, v. 11, n. 11, p. 1, doi. 10.1371/journal.pbio.1001712
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- Article
Synthetic Ionizable Colloidal Drug Aggregates Enable Endosomal Disruption.
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- Advanced Science, 2023, v. 10, n. 13, p. 1, doi. 10.1002/advs.202300311
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- Article
Identification of Novel Smoothened Ligands Using Structure-Based Docking.
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- PLoS ONE, 2016, v. 11, n. 8, p. 1, doi. 10.1371/journal.pone.0160365
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- Article
Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction.
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- PLoS ONE, 2016, v. 11, n. 7, p. 1, doi. 10.1371/journal.pone.0160098
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- Article
In Vitro and In Vivo Characterization of the Alkaloid Nuciferine.
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- PLoS ONE, 2016, v. 11, n. 3, p. 1, doi. 10.1371/journal.pone.0150602
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- Article
Erratum: Covalent docking of large libraries for the discovery of chemical probes.
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- Nature Chemical Biology, 2015, v. 11, n. 3, p. 235, doi. 10.1038/nchembio0315-235b
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- Article
Covalent docking of large libraries for the discovery of chemical probes.
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- Nature Chemical Biology, 2014, v. 10, n. 12, p. 1066, doi. 10.1038/nchembio.1666
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- Article
Drug Discovery: Follow your lead.
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- Nature Chemical Biology, 2014, v. 10, n. 4, p. 244, doi. 10.1038/nchembio.1484
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- Article
Chemical informatics and target identification in a zebrafish phenotypic screen.
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- Nature Chemical Biology, 2012, v. 8, n. 2, p. 144, doi. 10.1038/nchembio.732
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- Article
Ligand discovery from a dopamine D<sub>3</sub> receptor homology model and crystal structure.
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- Nature Chemical Biology, 2011, v. 7, n. 11, p. 769, doi. 10.1038/nchembio.662
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- Article
Quantifying biogenic bias in screening libraries.
- Published in:
- Nature Chemical Biology, 2009, v. 5, n. 7, p. 479, doi. 10.1038/nchembio.180
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- Article
Molecular docking and ligand specificity in fragment-based inhibitor discovery.
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- Nature Chemical Biology, 2009, v. 5, n. 5, p. 358, doi. 10.1038/nchembio.155
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- Article
Small-molecule aggregates inhibit amyloid polymerization.
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- Nature Chemical Biology, 2008, v. 4, n. 3, p. 197, doi. 10.1038/nchembio.65
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- Article
Deconstructing fragment-based inhibitor discovery.
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- Nature Chemical Biology, 2006, v. 2, n. 12, p. 720, doi. 10.1038/nchembio831
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- Article
High-throughput assays for promiscuous inhibitors.
- Published in:
- Nature Chemical Biology, 2005, v. 1, n. 3, p. 146, doi. 10.1038/nchembio718
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- Article