Burger line Burger line Burger line
Logo Logo Logo
Burger line Burger line Burger line
Menu
Sign in
Sign in

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

background

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:

background

background

FOCUSED, TARGETED, ANNOTATED, DIVERSE LIBRARIES
FROM CHEMDIV

background

background

background

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

0 items in Cart
Cart Subtotal:
Go to cart
You will be able to Pay Online or Request a Quote
Catalog
Services
Company