Chemspace KNIME nodes Chemspace Search Chemspace KNIME nodes - PowerPoint PPT Presentation

Mar 04, 2024 •566 likes •653 views

Chemspace KNIME nodes Chemspace Search Chemspace KNIME nodes Chemspace Search and Chemspace Expanded Search nodes Source: - Chemspace database , 130 million molecules - REAL Database , 720 million molecules Search options: -

Chemspace KNIME nodes Chemspace Search
Chemspace KNIME nodes • Chemspace Search and Chemspace Expanded Search nodes • Source: - Chemspace database , 130 million molecules - REAL Database , 720 million molecules • Search options: - Structure search (Similarity, Substructure, Exact match) - ID search • Number of hits: up to 200 • Authentication: API key, request via email • Example KNIME workflow available
Chemspace Search node: overview • Search in Chemspace database : over 130 million compounds • Structure Search: in Building Blocks and Screening separately • ID Search: by Chemspace ID or supplier’s code
Chemspace Search node: basics 1 Ask us for the Chemspace API Key! Select query column • ID Search : String or Numeric • Structure Search : Choose Search type SMILES or String Please note that Structure search is provided in Building Blocks and Screening Compounds separately Limit number of hits Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Search node: basics 2 A) Find by Chemspace ID or B) Exact match supplier’s code with your query D) Use your query C) Perform similarity search as substructure Set similarity threshold Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Search node • Paste Chemspace API Key (need to do once) • Choose search type • Select query column • Set similarity threshold for Similarity Search • Run the node and get the results from Chemspace database ! See also our Chemspace Expanded Search node for KNIME
Chemspace KNIME nodes: access Access to Chemspace/REAL databases from KNIME interface is provided for free, but the API Key is needed. Please follow the instructions below to get the Key: 1. Register on Chemspace website 2. Email us on info@chem-space.com with Key request and provide us with your username or email used for registration 3. Get the Key and explore the chemical universe!
Thank You! The Chemspace Team

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Chemspace Heavy Fragments Description Aside of NMR, X ray crystallography is a technique that

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Chemspace Framework-Derived Set Description We are willing to provide our users with various

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Chemspace Covalent Modifiers Description Compounds that possess moieties able to react with

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Chemspace Selected Fragments Description Hit follow-up usually shifts its physChem parameters to

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Chemspace Covalent Fragments Description Many drugs people have been using for a really long

Chemspace Covalent Fragments Description Many drugs people have been using for a really long time are actually covalent binders. Examples of covalent modifiers include cancer and arthritis treatments and as antibacterial and antiviral agents.

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Chemspace Phenotypic Screening Set Description Phenotypic screening (PS) is one of the two major

Chemspace Phenotypic Screening Set Description Phenotypic screening (PS) is one of the two major approaches at early stage drug discovery projects, apart from the target-based screens. PS is focused on the overall effect a drug molecule causes

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Chemspace Virtual Screening Set Description Virtual screening (VS) has been a tool to identify

Chemspace Virtual Screening Set Description Virtual screening (VS) has been a tool to identify primary hits, to study structure-activity relationship, and to tweak the structures using scaffold hopping, to name a few. VS enables screening

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Chemspace ChEMBL sets Description Searching analogs to compounds with the known activity is

Chemspace ChEMBL sets Description Searching analogs to compounds with the known activity is helpful in hit expansion and repurposing projects. ChEMBL database has become an important reference tool containing an information on potency,

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Chemspace Saturated Fragments Description With shift from the highly aromatic/olefinic compounds

Chemspace Saturated Fragments Description With shift from the highly aromatic/olefinic compounds to the fsp3-enriched ones, toxic properties of the drug candidates have had tendency to lower, and ADMET profiles, in general, have changed

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Chemspace RNA-targeted library Description RNAs participate in more cell mechanisms than it has

Chemspace RNA-targeted library Description RNAs participate in more cell mechanisms than it has been thought before. Aside from transferring information from the DNA, this type of biomolecules appears to affect numerous cell processes: very

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Chemspace Drug Impurities Description Drug impurities are undesirable compounds that accompany

Chemspace Drug Impurities Description Drug impurities are undesirable compounds that accompany the main drug. They are the result of side processes that are inevitable in large-scale organic synthesis. It is very important to collect data on

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Chemspace Spiro Fragments Description Spirocyclic fragment contributes both to rigidity and

Chemspace Spiro Fragments Description Spirocyclic fragment contributes both to rigidity and spherical form of the molecule. Moreover, further modification of the rings that are included into the spirosystem expands the molecule in 3D. This

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Chemspace Modifiable Fragments Acid fragments and Amine fragments Description Presence of

Chemspace Modifiable Fragments Acid fragments and Amine fragments Description Presence of modification points in the FBDD hits enables their further developability and/or combining of the different hits in one larger molecule. We created two

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Chemspace Fluorine Fragments Description Presence of Fluorine atom has been noticed to improve

Chemspace Fluorine Fragments Description Presence of Fluorine atom has been noticed to improve overall ADMET properties, which includes improving metabolic stability and increasing of bioavailability through increasing lipophilicity, decreasing

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Chemspace Drug Repurposing Description Drug discovery is a cost-consuming process. Different

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