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4 results for “kinase inhibitor design”
Candidate compounds from the design of covalent Bruton's tyrosine kinase (BTK) inhibitors via focused deep generative modeling
<pre>A total of 1491 candidate inhibitors for covalent inhibition of BTK are deposited as SMILES strings together with 34 known covalent BTK inhibitors used to guide generative computational design. The study will be reported in a publication in Molecules under the authors' names.</pre>
Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors
<p>The dataset related to the publication:</p> <p>Andreev et al. Design, Synthesis and Biological Evaluation of 7 Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors.<br> <br> The files include:</p> <p>1) Movies of the MD simulations of compounds 14b (<strong>Cmpd14b.mpg</strong>) and 24 (<strong>Cmpd24.mpg</strong>).</p> <p>2) Raw trajectory files of the Desmond MD simulations of the compounds 14b (<strong>14b.zip</strong>), 24 (<strong>24.zip</strong>) and 24 (3a<em>R</em>, 7a<em>S</em>) (<strong>24_3aR_7aS.zip</strong>) (contains out.cms and the full trj files).</p> <p>3) Output conformations of the QM Tautomer & Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2019) of the compounds<br> 14b (<strong>Cmpd14b_QMconftauto_output.mae</strong>; <strong>Cmpd14b_QMconftauto_output.sdf</strong>), <br> 24 (<strong>Cmpd24_QMconftauto_output.mae</strong>; <strong>Cmpd24_QMconftauto_output.sdf</strong>) and <br> 24 (3a<em>R</em>, 7a<em>S</em>) (<strong>Cmpd24_3aR_7aS_QMconftauto_output.mae</strong>; <strong>Cmpd24_3aR_7aS_QMconftauto_output.sdf</strong>)</p> <p>4) Jaguar pKa calculation (conformations) output-files for compounds 14b, 14c, 14d, 14e, 14f, 14g, 14h, 14i, 14j, 14k, 14l, 14m, 14n <strong>pKa.zip</strong> (contains conformation in .mae file and Final weighted pKa value in .out file).</p>
Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia
GEO Series GSE109987. Homo sapiens. 15 samples. Type: Expression profiling by high throughput sequencing.
Dataset I related to the publication: "Designing common and specific scaffolds against two component histidine kinases: Structural insights from inhibitors of ATP binding domains"
<p>Dataset I related to the publication: "Designing common and specific scaffolds against two component histidine kinases: Structural insights from inhibitors of ATP binding domains"</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.