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

May 13, 2023 •391 likes •476 views

Chemspace KNIME nodes Expanded 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 Expanded 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 Expanded Search: overview • Search in REAL Database : over 720 million compounds • Structure Search • ID Search: by REAL id or Chemspace REAL ID Chemspace Expanded Search
Chemspace Expanded Search node: basics 1 Chemspace Marvin Sketch Expanded Search Ask us for the Chemspace API Key! Select query column • ID Search : String or Numeric Choose Search type • Structure Search : SMILES or String Limit number of hits Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Expanded Search node: basics 2 Chemspace Marvin Sketch Expanded Search B) Exact match with your query A) Find by Chemspace ID or supplier’s code C) Perform similarity search D) Use your query as substructure Set similarity threshold Display pre-calculated PhysChem for results Please contact us at info@chem-space.com to obtain Chemspace API Key
Chemspace Expanded Search node Chemspace Marvin Sketch Expanded Search • 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 REAL Database ! See also our Chemspace 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

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

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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

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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

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Chemspace Modifiable Fragments Acid fragments and Amine fragments Description Presence of

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

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

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