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5 results for “molecule fragmentation”
FragGT: Fragment-based Evolutionary Molecule Generation using Gene Types
<p>This directory contains data requires to run frag-gt (Meyers and Brown, 2023), a fragment-based evolutionary algorithm for generating optimal molecules released as part of the guacamol_baselines GitHub repository – https://github.com/BenevolentAI/guacamol_baselines.</p><p>Scripts for generating the data are available from github. The compressed data directory contains (A) Processed and filtered SMILES derived from ChEMBL v.33 produced by `download_chembl_smiles` and (B) fragment stores generated by `generate_fragstore` and `filter_fragstore` for both the above file in (A) and the original GuacaMol dataset.</p><p>smiles_files and fragstores were derived from molecule data downloaded from ChEMBL (https://www.ebi.ac.uk/chembl).</p><p>Liability: We do not represent and/or warrant that no third party rights exist which might prevent the use of the database or that no third party rights would be infringed by said use.</p><p>(data updated for frag-gt version 0.0.2)</p>
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK
Open the record for dataset details and reuse information.
Accurate and Cost-Effective NMR Chemical Shift Predictions for Proteins using Molecules-in-Molecules Fragmentation-Based Method
<p>Files and coordinates associated with the paper titled 'Accurate and Cost-Effective NMR Chemical Shift Predictions for Proteins using Molecules-in-Molecules Fragmentation Based Method. '</p>
Dataset associated with the manuscript titled "Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans"
<p>The dataset is a part of the supporting information of the <a href="https://chayast.github.io/frag-manuscript/#fragmentation-schemes-can-be-assessed-by-their-ability-to-preserve-the-chemical-environment-while-minimizing-fragment-size">fragmenter manuscript</a>, which also describes how this dataset was generated in more detail.</p> <p>This dataset includes all fragments generated from 730 FDA approved molecule without fragmenting rings.</p> <p>Scripts used to generate this set live <a href="https://github.com/choderalab/fragmenter_data/tree/master/combinatorial_fragmentation">here</a>.</p> <p>1. Filter DrugBank with the following criteria:<br> 1. FDA approved<br> 2. Largest ring size has less than 14 heavy atoms<br> 3. Smallest ring size has at least 3 heavy atoms<br> 4. Molecule has less than 10 rotatable bonds<br> 5. Molecule must have at least one aromatic ring<br> 6. Molecule has only one connected component<br> 2. Enumerate tautomers at physiological pH (this step generated 1243 molecules)<br> 3. Exhaustive fragmentation without fragmenting rings (~300,000 fragments)<br> 4. Generate conformations for each fragment using Omega<br> 5. Calculate AM1 WBO for each conformation </p>
Cellular active small molecule inhibitors of Mycobacterium tuberculosis by NMR fragment screen
GEO Series GSE17424. Mycobacterium tuberculosis H37Rv. 8 samples. Type: Expression profiling by array.
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Allen Brain Atlas
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DANDI Archive for NWB datasets
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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.