Compound Library
The DDRC curates and annotates a small molecule library containing 638,637 natural products, low molecular weight screening compounds, pharmacologically active compounds, clinically used compounds and compound fragments.
The Fisher Drug Discovery Compound Screening Library comprises 638,637 drug-like compounds, meticulously chosen from reputable commercial vendors based on their favorable biophysical drug-like attributes and overall diversity. The challenge lies in striking a balance between these two aspects, as the properties necessary for a drug lead compound inherently limit the potential diversity within a chemical compound set. Nonetheless, the efficacy of high-throughput screening hinges on the presence of random and varied compound arrays. To navigate this, we employ a range of algorithms rooted in clustering, diversity analysis and molecular property calculations. Additionally, we factor in assessments of undesirable features to guide our compound selection process.
Property Measurements
| N=638,637 August 2024 | |||||
| Property | Mean | StdDev | Min | Max | Median |
| MW | 351.64 | 70.21 | 6.94 | 2554.07 | 346.43 |
| ALOGP | 2.40 | 1.35 | -13.29 | 18.77 | 2.41 |
| HBA | 4.17 | 1.45 | 0.00 | 51.00 | 4.00 |
| HBD | 1.06 | 0.86 | 0.00 | 36.00 | 1.00 |
| PSA | 79.56 | 28.08 | 0.00 | 999.59 | 77.05 |
| ROTB | 4.61 | 1.84 | 0.00 | 43.00 | 5.00 |
| AROM | 2.05 | 0.95 | 0.00 | 10.00 | 2.00 |
| QED_WEIGHTED | 0.74 | 0.15 | 0.01 | 0.95 | 0.77 |
| SAscore_Complexity | 0.20 | 0.14 | 0.00 | 1.98 | 0.18 |
| Fsp3 | 0.39 | 0.19 | 0.00 | 1.00 | 0.38 |
| “Nuisance” Structures Flagged | 0.66% |
Screening Libraries
638,637 diverse, drug-like molecules with potential for lead-optimization
Focused Sub-Libraries
Macrocycles (11,049)
ChemBridge has developed a diverse collection of synthetic macrocycles intended to be accessible to both industry and academic researchers for use in hit generation. ChemBridge chemists have developed synthetic strategies for the synthesis and functionalization of macrocyclic compounds based on novel macrocyclic scaffolds. Topologically, macrocycles have the unique ability to span large surface areas while remaining conformationally restricted compared to acyclic molecules of equivalent molecular weight. Macrocyclization reduces overall polarity and enhances membrane penetration. Taken together these attributes make macrocycles a good approach for any lead discovery program against challenging targets. Macrocycles are typically defined as a carbo- or, more likely, a heterocycle comprising 12 or more heavy atoms and are often perceived as difficult to synthesize and challenging to incorporate chemical diversity.
Pure Natural Products (1800)
Historically, many medicinal compounds have been identified from plants, animals and microorganisms. The DDRC library contains a variety of synthetic and semi-synthetic natural products based on structural themes found in nature.
Compound/Drug Repurposing Libraries
Our repurposing compound libraries consist of 9747 samples representing 7043 compounds. These compounds are well-suited for studies of drug re-purposing, tool compound re-purposing and target identification. This collection contains 1294 legally approved drugs from Japan, Europe and North America; 756 investigational drugs which have been tested in clinical trials; 4937 pre-clinical compounds which appear in peer-reviewed published research or patents.
Fragment-based Screening Libraries
1056 compound fragments with measured solubility