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9
datasets available to search
ShareScore release 0.9.0
Dataset results
9 results for “analog series”
Analog series from ChEMBL, PubChem, and DrugBank
<p>The datasets consist of analog series and key compounds extracted from ChEMBL, PubChem, and DrugBank. For each compound structural and activity information is provided. </p>
Analog series-based scaffolds from ChEMBL with associated activity information
<p>Reported is the activity information for the 12,294 analog series-based (ASB) scaffolds extracted from ChEMBL database. For each ASB scaffold structural and activity information for all analogs comprising the analog series is provoded. </p>
PAINS containing analog series
<p>The file contains analog series that consist exclusively of compounds with PAINS motifs and analog series that contain both PAINS and non-PAINS. For all 54,384 compounds ("cid(PubChem)") in these analog series their corresponding PAINS classes ("PAINS Class") and analog series ID ("ASs ID") are given. Compound IDs ("cid(PubChem)") refer to the original PubChem compound identifiers. All analog series are annotated as 'PAINS' or 'PAINS+non-PAINS' ("ASs Type") respectively to their overall composition. </p>
DCM containing analog series
<p>The file contains 1400 analog series that consist of DCM compounds from PubChem and their bioactive analogs from ChEMBL. For all 14,796 analogs in these series, analog series ID (AS_ID), ChEMBL_ID or PubChem compound identifier (PubChem_cid) and SMILES are provided. The targets corresponding to ChEMBL compounds in the series are also provided (ChEMBL_ID_targets). In addition, DCM compounds are indicated.</p>
Collection of analog series-based (ASB) scaffolds
<p>The entire collection of 23,791 unique ASB scaffolds generated from compounds from Probes and Drugs Portal (PDP) and ChEMBL (version 23) is reported. Each ASB scaffold is provided in canonical SMILES representation, the database origin (DB_origin) is specified, and the number of analogs (#analogs) the scaffold represents reported. In addition, for each ASB scaffold from ChEMBL, unique target annotations of corresponding analogs are provided using UniProt target identifiers. For ASB scaffolds from PDP, collected compound annotations are provided. For scaffolds shared between PDP and ChEMBL the number of analogs is provided in the form 'X|Y' where 'X' and 'Y' denote the number of analogs in PDP and ChEMBL, respectively. Scaffolds are rank-ordered according to the number of analogs they represent. </p>
Collection of analog series-based (ASB) scaffolds shared between ZINC, ChEMBL, and PubChem
<p>Analog series-based (ASB) scaffolds shared between ZINC and ChEMBL (version 22), ZINC and PubChem and all the three databases are provided as three separate files. For each ASB scaffold, the SMILES representation of ZINC compounds is provided. In addition, the number of ZINC compounds, the number and the list of targets it was annotated with is reported. A README file is also given.</p>
Analog Series of Compounds with High Frequency of Activity in Screening Assays
<p>A set of 6941 analog series and associated data are provided. These series exclusively consist of compounds that are most frequently active across public screening assays. </p>
Substituents isolated from analog series
<p>From ~24,000 analog series extracted from ChEMBL, more than 19,000 substituent fragments (SF) were identified. A subset of ~400 substituent fragments occurred most frequently in different compound classes (frequent SF, FSF). The entire SF/FSF collection is made available here as a part of a forthcoming publication in the Journal of Medicinal Chemistry. </p>
Compounds with multi-target activity from X-ray structures, corresponding analog series, and associated scaffolds
<p>A total of 702 crystallographic ligands with activity against multiple targets from different protein families (multi-family ligands) were extracted from the Protein Data Bank (PDB). These ligands are made available as aromatic non-stereo SMILES strings together with their target information. A subset of these ligands were also found in the ChEMBL database yielding additional target annotations. Target and family assignments were made following the UniProt classification scheme. In addition, 133 analog-series-based (ASB) scaffolds were derived from series of PDB ligands and structural analogs identified in ChEMBL, which are also made available. For each ASB scaffold, the number of analogs, targets, and target families is provided (union of PDB and ChEMBL annotations).</p>
ScienceDex guides
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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.