Chemspace Modifiable Fragments Acid fragments and Amine fragments - PowerPoint PPT Presentation

Jan 28, 2024 •430 likes •503 views

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

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 different sets, Acid Fragments and Amine Fragments. For Chemspace Acid Fragments we selected compounds possessing at least one carboxylic acid group. The compounds are convenient for further modification and fragment follow ‐ up. Chemspace Amine Fragments is a set of small polar molecules containing at least one primary or secondary amino group. We selected fragment ‐ like compounds that have high fsp3 and moderate TPSA and are convenient for further modification and fragment follow ‐ up.
Selection Chemspace Acid Fragments Chemspace Amine Fragments Comply with Ro3 Comply with Ro3 • • Contain free carboxylic group (CO 2 H) Contain free amino group (NH and NH 2 ) • • Library size : Library size : 9 736 in-stock compounds 1 093 in-stock compounds 33 678 make-on-demand compounds 33 528 make-on-demand compounds You can order full set or selected subset based on your criteria; all compounds are supplied as powders, solutions, or dry films. Please contact us at sales@chem-space.com for more information.
Chemspace Compound sets Discover our Fragment Libraries : General Fragments Fluorine and Heavy Fragments • • 3D-Shaped Fragments Selected Fragments • • Acid and Amine Fragments Singleton Fragments • • Covalent Fragments Saturated and Spiro Fragments • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!
Chemspace Compound sets Discover our Screening compounds : ChEMBL analogs High QED compounds • • CNS-Focused library Phenotypic Screening set • • Covalent Modifiers PPI Modulators • • Drug Impurities Pre-Plated compounds • • Drug Repurposing RNA-Targeted library • • Framework-Derived set Virtual Screening set • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!
Thank You! The Chemspace Team

Download Presentation

Download Policy: The content available on the website is offered to you 'AS IS' for your personal information and use only. It cannot be commercialized, licensed, or distributed on other websites without prior consent from the author. To download a presentation, simply click this link. If you encounter any difficulties during the download process, it's possible that the publisher has removed the file from their server.

Recommend

Chemspace KNIME nodes Chemspace Search Chemspace KNIME nodes Chemspace Search and Chemspace

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: -

653 views • 8 slides

Chemspace KNIME nodes Expanded Search Chemspace KNIME nodes Chemspace Search and Chemspace

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: -

476 views • 8 slides

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

Chemspace Heavy Fragments Description Aside of NMR, X ray crystallography is a technique that is often used to determine/prove the interaction of the molecule with target protein. Fragments for this type of screening are brominated small

455 views • 6 slides

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

Chemspace Framework-Derived Set Description We are willing to provide our users with various tools and services to simplify selection of the compounds from our database. Among the tools, we have fast online chemical search, custom

261 views • 6 slides

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

Chemspace Covalent Modifiers Description Compounds that possess moieties able to react with biological molecules in the cell have been overlooked in drug discovery research projects for a long time. Character of the investigation did not allow

120 views • 7 slides

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

Chemspace Selected Fragments Description Hit follow-up usually shifts its physChem parameters to less desirable area. Initial library of high quality is a key to enhance the probability of hit obtaining and chance that is would be suitable for

837 views • 6 slides

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.

207 views • 7 slides

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

337 views • 6 slides

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

259 views • 7 slides

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,

338 views • 6 slides

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

113 views • 7 slides

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

426 views • 6 slides

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

818 views • 6 slides

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

205 views • 7 slides

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

241 views • 6 slides

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

Chemspace Drug Repurposing Description Drug discovery is a cost-consuming process. Different strategies exist to reduce the costs and maximize the outcome. Drug repurposing is one of the approaches, also referred to as drug repositioning or

603 views • 6 slides

Ageing Well Age Friendly Cities Helen Chambers Public Health, SCC Bernadette Elder

Ageing Well Age Friendly Cities Helen Chambers Public Health, SCC Bernadette Elder Inspiring Communities Together Jean Rollinson Age UK Salford Age Friendly Cities The H&WB Board are the sponsors for the Age Friendly

890 views • 20 slides

Sarah McCann Evidence showed that within the NHSCT 45.6 % of those with a learning disability

Sarah McCann Evidence showed that within the NHSCT 45.6 % of those with a learning disability had epilepsy reviewed by their GP. Of the others, 50% had their epilepsy reviewed by hospital doctor/consultant and 7% by their family/carer. This

345 views • 15 slides

$The fracture patterns of the Tin Tin anticline: Fracturing process during the foreland evolution$

The fracture patterns of the Tin Tin anticline: Fracturing process during the foreland evolution

The fracture patterns of the Tin Tin anticline: Fracturing process during the foreland evolution in the Calchaqu Valley, northwestern Argentina Mariano Hernandez*, Juan R. Franzese PRESENTED BY: CHARL D. DU TOIT GEOL.5200: STRUCTURAL GEOLOGY

1.07k views • 17 slides

3D MULTIDISCIPLINARY INTEGRATED GEOMECHANICAL FRACTURE SIMULATOR & COMPLETION OPTIMIZATION

PETROPHYSICS RESERVOIR GEOMECHANICS COMPLETIONS DRILLING PRODUCTION SERVICE 3D MULTIDISCIPLINARY INTEGRATED GEOMECHANICAL FRACTURE SIMULATOR & COMPLETION OPTIMIZATION TOOL INTEGRATED GEOMECHANICAL FRACTURE DESIGN SIMULATOR -

774 views • 34 slides

Applications of NMR in (FragmentBased) Drug Discovery CCPN Conference 2017 University of

Applications of NMR in (FragmentBased) Drug Discovery CCPN Conference 2017 University of Stirling 13 th July 2017 Ben Davis Vernalis R&D Cambridge UK b.davis@vernalis.com Fragment Based Lead Discovery at Vernalis Vernalis

762 views • 41 slides

Pathlet Routing P. Brighten Godfrey pbg@illinois.edu Igor Ganichev, Scott Shenker, and Ion

Pathlet Routing P. Brighten Godfrey pbg@illinois.edu Igor Ganichev, Scott Shenker, and Ion Stoica {igor,shenker,istoica}@cs.berkeley.edu SIGCOMM 2009 Internet routing challenges Multipath reliability path quality Scalability Policy

973 views • 73 slides

In situ irradiation testing of nuclear ceramics and oxides with heavy ions of fission fragments

In situ irradiation testing of nuclear ceramics and oxides with heavy ions of fission fragments energy V.A.Skuratov 1 , G.Bujnarowski 1,2 , Yu.S.Kovalev 1 , K.Havancsak 3 , J.Stano 4 1 Flerov Laboratory of Nuclear Reactions, Joint Institute for

564 views • 31 slides

Fragment binding prediction using unsupervised learning of ligand substructure binding sites

Fragment binding prediction using unsupervised learning of ligand substructure binding sites Grace Tang Altman Lab July 20, 2013 Berlin, Germany 1 Structure Based Virtual Screening Virtual Databases End Goal Screening ZINC 1 21 million

491 views • 15 slides