Found: 23
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The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase.
- Published in:
- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-13319-6
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- Publication type:
- Article
A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation.
- Published in:
- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-94850-w
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- Publication type:
- Article
Author Correction: A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation.
- Published in:
- 2021
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- Publication type:
- Correction Notice
Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 3, p. 108, doi. 10.1007/s00214-002-0416-0
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- Publication type:
- Article
Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme.
- Published in:
- Scientific Reports, 2016, p. 30275, doi. 10.1038/srep30275
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- Publication type:
- Article
Structural basis for the oligomerization-facilitated NLRP3 activation.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-45396-8
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- Publication type:
- Article
mGlu2 Receptor Agonism, but Not Positive Allosteric Modulation, Elicits Rapid Tolerance towards Their Primary Efficacy on Sleep Measures in Rats.
- Published in:
- PLoS ONE, 2015, v. 10, n. 12, p. 1, doi. 10.1371/journal.pone.0144017
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- Publication type:
- Article
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules.
- Published in:
- Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-03521-8
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- Publication type:
- Article
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange.
- Published in:
- Advanced Theory & Simulations, 2020, v. 3, n. 1, p. N.PAG, doi. 10.1002/adts.201900195
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- Publication type:
- Article
Application of the ESMACS Binding Free Energy Protocol to a Multi‐Binding Site Lactate Dehydogenase A Ligand Dataset.
- Published in:
- Advanced Theory & Simulations, 2020, v. 3, n. 1, p. N.PAG, doi. 10.1002/adts.201900194
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- Publication type:
- Article
Product ion mobility as a promising tool for assignment of positional isomers of drug metabolites.
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- Rapid Communications in Mass Spectrometry: RCM, 2011, v. 25, n. 23, p. 3497, doi. 10.1002/rcm.5258
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- Publication type:
- Article
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 1, p. 49, doi. 10.1007/s10822-020-00359-1
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- Publication type:
- Article
A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation.
- Published in:
- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-94850-w
- By:
- Publication type:
- Article
Molecular mechanism of positive allosteric modulation of the metabotropic glutamate receptor 2 by JNJ-46281222.
- Published in:
- 2016
- By:
- Publication type:
- journal article
Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors.
- Published in:
- Molecules, 2019, v. 24, n. 6, p. 1098, doi. 10.3390/molecules24061098
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- Publication type:
- Article
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4.
- Published in:
- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-41758-1
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- Publication type:
- Article
The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks.
- Published in:
- International Journal of Molecular Sciences, 2023, v. 24, n. 22, p. 16120, doi. 10.3390/ijms242216120
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- Publication type:
- Article
A Versatile Approach to CF<sub>3</sub>-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.
- Published in:
- Chemistry - A European Journal, 2015, v. 21, n. 33, p. 11719, doi. 10.1002/chem.201501662
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- Publication type:
- Article
A Versatile Approach to CF<sub>3</sub>-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors.
- Published in:
- 2015
- By:
- Publication type:
- Other
Cover Picture: A Versatile Approach to CF<sub>3</sub>-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors (Chem. Eur. J. 33/2015).
- Published in:
- Chemistry - A European Journal, 2015, v. 21, n. 33, p. 11613, doi. 10.1002/chem.201590147
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- Publication type:
- Article
Design, Synthesis, and Biological Evaluation of Novel Fluorinated Ethanolamines.
- Published in:
- Chemistry - A European Journal, 2011, v. 17, n. 52, p. 14772, doi. 10.1002/chem.201102078
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- Publication type:
- Article
The size matters? A computational tool to design bivalent ligands.
- Published in:
- Bioinformatics, 2018, v. 34, n. 22, p. 3857, doi. 10.1093/bioinformatics/bty422
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- Publication type:
- Article
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00866-5
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- Publication type:
- Article