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  • Loaders ( system programming ) - SlideShare

    Chembl Loader. Introduction to the ChEMBL Loader Gateway. Basic Deposition and Overview. Input File structure and requirements. Choosing Depositor-Defined IDs. The Loader Model. Rules: Alerts, Warnings and Errors. Common data issues. Depositing Activities against other Depositors Entities.

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  • CyTargetLinker app update: A flexible solution for network

    Introduction The CyTargetLinker app provides a flexible and simple way to extend networks in Cytoscape1 with links to (prior) knowl-edge from external sources. Since its first release in 20132, CyTargetLinker has been downloaded more than 19,000 times and used in numerous studies. These applications in biological

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  • Tetrahydrocannabinol (THC) Knowpia

    May 11, 2017 · TetrahydrocannabinolFrom Wikipedia, the free encyclopedia Jump to: navigation, search "THC" redirects here. For o..

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  • Computational Chemogenomics | J.B. Brown | download

    This thorough book provides a collection of techniques used in the emerging field of computational chemogenomics, which is an integration of chemoinformatics, bioinformatics, computer science, statistics, automated pattern recognition and modeling, database usage with …

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  • PPDMs—a resource for mapping small molecule bioactivities

    Mar 01, 2015 · 3 Integration with the ChEMBL database. The PPDMs workflow is decoupled from the release cycle of the ChEMBL database. Assigned mappings can be exported from PPDMs, by downloading the pfam_maps table using a link in the logs section. Equally, an up-to-date version of the catalogue (table name: valid_domains) can be downloaded from the evidence

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  • PPDMs—a resource for mapping small molecule bioactivities

    Oct 26, 2014 · Abstract. Summary: PPDMs is a resource that maps small molecule bioactivities to protein domains from the Pfam-A collection of protein families. Small molecule bioactivities mapped to protein domains add important precision to approaches that use protein sequence searches alignments to assist applications in computational drug discovery and systems and chemical biology.

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  • CARLSBAD Database: A Confederated Database of Chemical

    Jun 21, 2013 · ChEMBL. A MySQL dump of ChEMBL v13, 2012–02–21 was downloaded from the website and used to create a local MySQL staging database that served as the source from which data were extracted and used to populate the CARLSBAD database . ChEMBL data passing the following filters were loaded into CARLSBAD.

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  • Bioinformatics and experimental studies of anti-leukemic

    May 06, 2020 · Introduction. Acute leukemia is characterized by the uncontrolled proliferation and impaired differentiation of hematopoietic stem cells during hematopoiesis (Rose-Inman and Kuehl, 2014[]).Treatment strategies relying on chemotherapy in both myeloid and lymphoid leukemia have shown unsatisfactory outcome along with disease complications (Liesveld and Lichtman, 2016[]; …

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  • ChEMBL: towards direct deposition of bioassay data

    Chembl Loader. Introduction to the ChEMBL Loader Gateway. Basic Deposition and Overview. Creating Load Files. Depositor-Defined Identifiers. Input File structure and requirements. Choosing Depositor-Defined IDs. The Loader Model. Rules: Alerts, Warnings and Errors. Common data issues.

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  • InChI Algorithm and Description Archives - InChI Trust

    When tested on the 1.1 m compounds in the ChEMBL database, and a 1 m compound subset of the PubChem Substance database, no canonicalisation failures were found with Inchified SMILES. Using Universal SMILES, 99.79% of the ChEMBL database was canonicalised successfully and 99.77% of the PubChem subset. Conclusions

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  • (PDF) ChEMBL: towards direct deposition of bioassay data

    Autocomplete function of the search bar in the new web interface. Users can retrieve a list of entities matching a selected keyword (e.g. all Targets matching 'BRD4') or go directly to a Report

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  • ChEMBL-Loader-Documentation/complex-results.md at …

    The ChEMBL Gateway aims to satisfy a number of requirements for loading and storing data in ChEMBL. Although loading data to ChEMBL will remain by invitation only, and will remain in the complete control of ChEMBL administrators, the external facing 'Gateway' aims to stimulate external requests, and assist depositors in correctly formatting depositions before submission to ChEMBL.

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  • One-pot, multi-component synthesis and structure-activity

    Sep 07, 2018 · 1. Introduction. According to the World Health Organization (WHO), there were an estimated 216 million cases of malaria worldwide in 2017, and approximately 445,000 deaths due to this disease [].Six species of Plasmodium cause malaria in humans: P. falciparum, P. vivax, P. ovale curtisi, P. ovale wallikeri, P. malariae and the zoonotic simian parasite, P. knowlesi.

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  • (PDF) Using ChEMBL web services for building applications

    Introduction: ChEMBL is a manually curated database of bioactivity data on small drug-like molecules, used by drug discovery scientists. Among many access methods, a REST API provides programmatic

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  • Web services | IUPHAR/BPS Guide to PHARMACOLOGY

    Overview. This page describes our REST web services which are designed to provide computational access to the data in the Guide to PHARMACOLOGY. The web services currently serve up JSON files, though we will look at extending the range of options in the future. You can retrieve families, targets, genes, ligands, interactions and text annotations.

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  • Introduction to the ChEMBL Loader Gateway - GitHub

    The ChEMBL Gateway aims to satisfy a number of requirements for loading and storing data in ChEMBL. Although loading data to ChEMBL will remain by invitation only, and will remain in the complete control of ChEMBL administrators, the external facing 'Gateway' aims to stimulate external requests, and assist depositors in correctly formatting depositions before submission to ChEMBL.

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  • GitHub - cxfjiang/MolBERT

    Jul 06, 2021 · Specifically, a large-scale prediction BERT model is pretrained to generate the embedding of molecular substructures, by using four million unlabeled drug SMILES (i.e., ZINC 15 and ChEMBL 27). Then, the pretrained BERT model can be fine-tuned on various molecular property prediction tasks. To examine the performance of our proposed Mol-BERT, we

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  • PPDMs—a resource for mapping small molecule bioactivities

    Mar 01, 2015 · PPDMs—a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains PPDMs—a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains Kruger, Felix A.; Gaulton, Anna; Nowotka, Michal; Overington, John P. Liming 00:00:00 Summary: PPDMs is a resource that maps small molecule bioactivities to protein domains …

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  • (PDF) ChEMBL: towards direct deposition of bioassay data

    Autocomplete function of the search bar in the new web interface. Users can retrieve a list of entities matching a selected keyword (e.g. all Targets matching 'BRD4') or go directly to a Report

    Learn More