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15
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ShareScore release 0.9.0
Dataset results
15 results for “molecular pharmacology”
Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1: Modeling Data
<p>This archive contains the modeling data for the study <a href="https://www.frontiersin.org/articles/10.3389/fchem.2021.736457/full">"Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1"</a> (doi: 10.3389/fchem.2021.736457).</p> <p>The following data sets are available:</p> <ul> <li>Induced fit docking results of all mentioned compounds in the study: <br> ifd_hBGT1_occ_clustering_all_compounds.zip<br> </li> <li>MD simulations of bicyclo-GABA and compound 1 (100ns, 3 replica):<br> MD_simulation_bicyclo-GABA_run1.zip<br> MD_simulation_bicyclo-GABA_run2.zip<br> MD_simulation_bicyclo-GABA_run3.zip<br> MD_simulation_cmd1_run1.zip<br> MD_simulation_cmd1_run2.zip<br> MD_simulation_cmd1_run3.zip</li> </ul> <p>A detailed description of the methods is available in the aforementioned publication.</p> <p> </p> <p>The compound numbering in the uploaded files differs from the compound numbering in the mentioned study:</p> <p> </p> <p>study / upload</p> <p>bicyclo-GABA / cmd4</p> <p>1 / IIa</p> <p>2 /8-2</p> <p>3 / 8-3</p> <p>4a / 7-1</p> <p>4b / 7-2</p> <p>4c / 7-3</p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p> <p> </p>
Molecular dynamics dataset for pharmacological repositioning in the treatment of non-small-cell lung cancer
<p><span>Non-small cell lung cancer (NSCLC) is a type of lung cancer associated with translocation of the EML4 and ALK genes on the short arm of chromosome 2. This leads to the development of an aberrant protein kinase with a deregulated catalytic domain, the cdALK<sup>+</sup>. Currently, different ALK inhibitors (iALKs) have been proposed to treat ALK<sup>+ </sup>NSCLC patients.</span> <span>However, the recent resistance to iALKs stimulates the exploration of new iALKs for NSCLC. Here, we describe an <em>in silico</em> approach to finding FDA-approved drugs that can be used by pharmacological repositioning as iALK. We used homology modelling to obtain a structural model of cdALK<sup>+</sup> protein and then performed molecular docking and molecular dynamics of the complex cdALK<sup>+</sup>-iALKs to generate the pharmacophore model. The pharmacophore was used to identify potential iALKs from FDA-approved drugs library by ligand-based virtual screening. Four pharmacophores with different atomistic characteristics were generated, resulting in six drugs that satisfied the proposed atomistic positions</span> <span>and coupled at the ATP-binding site. Mitoxantrone, riboflavin and abacavir exhibit the best interaction energies with 228.29, 165.40 and 133.48 kjoul/mol respectively. In addition, the special literature proposed these drugs for other types of diseases due to pharmacological repositioning. This study proposes FDA-approved drugs with ALK inhibitory characteristics. Moreover, we identified pharmacophores sites that can be tested with other pharmacological libraries</span><span>.</span></p>
Pleiotropic effects of trisomy and pharmacologic modulation on structural, functional, molecular, and genetic systems in a Down syndrome mouse model
Open the record for dataset details and reuse information.
Molecular dynamics dataset for pharmacological repositioning in the treatment of non-small-cell lung cancer
Open the record for dataset details and reuse information.
Clinical, Pharmacological and Molecular Effects of IV and Oral Acetaminophen in Adults With aSAH
ClinicalTrials.gov study NCT02549716. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Molecular mechanisms of the Xiao-chai-hu-tang on chronic stress-induced colorectal cancer growth based on an integrated network pharmacology and RNA sequencing approach with experimental validation
GEO Series GSE276601. Mus musculus. 12 samples. Type: Expression profiling by high throughput sequencing.
Study of Retinoic Acid-Induced Osteoarthritis: Integrating RNA-sequencing, Network Pharmacology, Molecular Docking, and Experimental Validation
GEO Series GSE298569. Rattus norvegicus. 6 samples. Type: Expression profiling by high throughput sequencing.
Sex-specific molecular signature of mouse podocytes in homeostasis and in response to pharmacological challenge with rapamycin
GEO Series GSE276967. Mus musculus. 20 samples. Type: Expression profiling by high throughput sequencing.
microRNA expression profiling of human small cell lung cancer cell lines in the Molecular Pharmacology Branch, DTP, DCTD NCI collection of human cell lines
GEO Series GSE73161. Homo sapiens. 75 samples. Type: Non-coding RNA profiling by array.
Deciphering risperidone-induced lipogenesis by network pharmacology and molecular validation
GEO Series GSE198053. Mus musculus. 4 samples. Type: Expression profiling by high throughput sequencing.
Clinical, Molecular and Electrophysiological Profiling of Parkinson's Disease: the Role of Non-pharmacological Therapies
ClinicalTrials.gov study NCT05807581. IPD Sharing: NO. Countries: 1. Publications: 0.
Molecular pharmacology of phosphatidylinositol 3-kinase inhibition in human glioma
GEO Series GSE12175. Homo sapiens. 38 samples. Type: Expression profiling by array.
microRNA expression profiling of human sarcoma cell lines (~68) in the Molecular Pharmacology Branch, DTP, DCTD NCI collection of human cell lines
GEO Series GSE69470. Homo sapiens. 77 samples. Type: Non-coding RNA profiling by array.
Spatial molecular profiling of amygdalar neurons enables precision pharmacology against pain unpleasantness
GEO Series GSE283418. Mus musculus. 10 samples. Type: Other.
Network pharmacology to reveal the molecular mechanisms of rutaceous plant-derived limonin ameliorating non-alcoholic steatohepatitis
<p>raw data of Network pharmacology to reveal the molecular mechanisms of rutaceous plant-derived limonin ameliorating non-alcoholic steatohepatitis</p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.