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HIGH DIVERSITY IN TERMS OF POTENTIAL PHARMACOPHORE POINTS

HIGH DIVERSITY IN TERMS OF POTENTIAL PHARMACOPHORE POINTS

ChemDiv presents the new 3D-Pharmacophore Based Diversity Library, Set of small-molecule
compounds with high diversity in terms of potential pharmacophore points.

BREAKING WORLD PHARMA NEWS
3D-Pharmacophore Based Diversity Library
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ChemDiv presents the new 3D-Pharmacophore Based Diversity Library, Set of small-molecule compounds with high diversity in terms of potential pharmacophore points.

52,000 compounds

Proteins contain binding sites different in their spatial geometry and potential hot-spots / binding points for small molecule compounds. Following the “Picklock” Concept, a library that contains a minimal number of compounds with high diversity in terms of potential pharmacophore points could be applied for any protein to obtain primary hits during HTS campaigns.

Approach:
  • ISoft MCFs and Drug-likeness filters were applied to compounds available in the ChemDiv collection (>1.6 mln cmpds)
  • CFor each molecule 3D-conformation was generated in Corina Software
  • Three the most different 3-centered pharmacophore hypothesis were automatically constructed per a conformation mainly focusing on HBA, HBD and HYD/LIPO/ARO points
  • All the generated pharmacophore hypothesis were then clustered to obtain a pool of the most divers 3D-models
  • PCompounds were subsequently screened in silico using this pool
  • The most divers virtual hits were then selected from each pharmacophore pool.
These compounds properly cover the operating chemical space.

DOWNLOAD COMPLETE DATABASE
OF 1.6 M STOCK COLLECTION COMPOUNDS
AND 60,000 BUILDING BLOCKS
SEARCH AND ORDER ONLINE:
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FOCUSED, TARGETED, ANNOTATED, DIVERSE LIBRARIES
FROM CHEMDIV
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OUR MOST POPULAR SCREENING LIBRARIES
In addition to our newest compound collections, please take a look at our most popular libraries:
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (300,000 compounds) Structures
Antiviral Annotated Library (22,775 compounds) Structures
PLpro Library (6,442 compounds) Structures
ACE2 Library (3,117 Compounds) Structures
3CLpro Library (4,871 compounds) Structures
Arginase Targeted Library (2,000 compounds) Structures
Chelators targeting matrix metalloproteinases library (9,300 compounds) Structures
Ion Channels Focused Library 26,000 compounds) Structures
Histone Deacetylases (HDAC) Targeted Library (9,500 compounds) Structures
CORONAVIRUS Library (21,145 compounds) Structures
Lipid Metabolism Library (9,000 compounds) Structures
Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (33,000 compounds) Structures
Purine Based Nucleoside Library (1,300 compounds) Structures
STING Agonist Library (6,000 compounds) Structures
Nucleoside Mimetics Library (2,600 compounds) Structures
Receptor protein tyrosine phosphatases (3,900 compounds) Structures
Selective Target Activity Profiling library (18,000 compounds) Structures
Regenerative Medicine Focused Library (23,000 compounds) Structures
Neurotransmitter Transporter Inhibitors library (12,000 compounds) Structures
MCE-18 Trends in Medicinal Chemistry (50,000 compounds) Structures
Epitranscriptome Focused Small Molecule Library (21,000 compounds) Structures
Cardiovascular Library (23,000 Compounds) Structures
RNA Isosteric Trinucleotide Mimetics Library (29,000 compounds) Structures
Protein Kinases Inhibitors Library (38,000 compounds) Structures
Antibacterial Compounds Library (15,000 compounds) Structures
Therapeutical Diversity Annotated Library (8,500 compounds) Structures
Covalent Inhibitors Library (12,000 compounds) Structures
We will be happy to hear your requests, comments or questions at chemdiv@chemdiv.com
DRUG DISCOVERY SOLUTIONS
> High Throughput Screening Services
(HTS assay set-up, validation and screening)
Click Here
> Synthetic and Medicinal Chemistry Services
(Hit-to-Lead Optimization, Lead-optimization or Custom library synthesis)
Click Here
> Computational Chemistry Services
(Scaffold Hopping, AI-assisted target deconvolution, QSAR Modeling & other services)
Click Here
> Compound Profiling
(ADME, PK, TOX & other assays)
Click Here
We will be happy to hear your requests, comments or questions at lt@chemdiv.com or sb@chemdiv.com or chemdiv@chemdiv.com
November 12, 2020 / Blog
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