MolPort New Compound Libraries 2015

Enrich your compound collection with diverse compounds made in 2015.

Currently 6.3 million commercially available HTS compounds can be purchased through MolPort. 200,000 of these are new unique compounds added to our database this year. We verified with suppliers which compounds were made in 2015 and filtered them by available quantity and lead time. The result is a set of 160,000 new compounds.



Pre-filtered compound sets

We make these compounds available to our clients as three libraries:

  • Rule of 5 set
  • sp3-enriched set
  • Fragments set

The selection criteria and number of compounds of each library are outlined in Table 1.


Table 1. Compound filtering criteria and selection results

Parameter Description Rule of 5 set sp3-enriched set Fragments set
MW Molecular weight (Da) 150-500 150-500 150-300
clogP Calc. LogP (octanol/water) -3...5 -3...5 -2...3
HBA # Hydrogen bond acceptors 0...10 0...10 0...3
HBD # Hydrogen bond donors 0...5 0...5 0...3
RotB # Rotatable Bonds 0...10 0...10 0...3
TPSA Topological polar surface area 0...140 0...140 0...60
F(SP3) % of SP3 atoms 150-500 - >65% -
# selected compounds 119 000
download SMILES (xlsx)
12 000
download SMILES (xlsx)
1190
download SMILES (xlsx)
Final diversity selection 1000
download SDF
500
download SDF
200
download SDF



Diversity compound sets

For easy sampling of the new chemical space we created three diversity sets. We analyzed and removed compounds that were similar to compounds available prior to 2015. For in-set diversity we clustered compounds by chemical fingerprint with similarity index 0.85 (Tanimoto) and selected the most representative compound from each cluster. Structures that have high negative drug-likeness to registered drugs and high calculated toxicity score (Mutagenic, Tumorigenic, Irritant) were removed from final selection.

Distribution of molecular weight for diversity compound sets

Rule of 5 set sp3-enriched set Fragments set



How to purchase

These multi-supplier compound sets can be ordered in the following formats:

  • In glass vials
  • Plated set in 96 well plates
  • DMSO solution in 96 well plates

Contact us at sales@molport.com to download pre-filtered libraries, diversity sets, or to discuss cherry picking.

2017 MolPort, v2.24, release date 09-10-2017 13:00 (+0200). All rights reserved.