Leading regulatory agencies - the U.S. Food and Drug Administration (FDA), European Medicines Agency (EMA), and Pharmaceuticals and Medical Devices Agency (PMDA) - are responsible for ensuring the safety, efficacy, and quality of medicines in the United States, Europe, and Japan, respectively [1-3]. Compounds approved by these agencies have undergone rigorous evaluation and are clinically proven to treat various diseases effectively.
Molecules structurally similar to these approved drugs are invaluable in drug discovery and development, as they are more likely to possess favorable pharmacological properties such as bioavailability, target specificity, and safety. This similarity can significantly reduce the time and cost of early-stage drug development and increase the likelihood of identifying viable candidates for further optimization and clinical trials.
Our cheminformatics team has analyzed our proprietary HTS Compound Collection to select over 950 drug-like screening compounds structurally similar to commercially available drugs approved by national regulatory bodies:
- Selection method: a 2D fingerprint similarity search with a Tanimoto coefficient ≥ 0.85 against the reference database (Figure 1)
- Reference Database: a comprehensive list of drugs approved by major regulatory agencies by 2025-01:
- U.S. Food and Drug Administration (FDA)
- European Medicines Agency (EMA)
- Pharmaceuticals and Medical Devices Agency (PMDA)
- Library Composition: 168 duplicates and 788 close analogs
- Detailed Compound Information: аn SDF (Structure-Data File) is available, providing comprehensive details for each compound, including chemical structure, calculated physicochemical parameters, reference drug name and corresponding similarity value
The collection is distinguished by its diversity of analogous compounds, as shown in Fig. 2-3, with most sets containing 1 to 6 analogs per approved drug. The focus is on structurally dissimilar compounds (Tanimoto similarity of 0.85–0.93), ensuring a balance between novelty and relevance. This approach enhances screening for compounds with potential new properties while maintaining similarity to well-researched, approved drugs.
The compound selection can be customized based on your requirements, cherry picking is available.
Please, contact us at orders@lifechemicals.com for any additional information and price quotations.
Representative screening compounds from the Approved Drug Analog Compound Library:
Figure 1. General preparation workflow of the Approved Drug Analog Compound Library.
Figure 2. Structures of some of the FDA-approved compounds and their analogs from Life Chemicals collection.
Figure 3. Scatterplot with marginal ticks showing the similarity scores of compounds in the Screening library along with the number of references from the proprietary Life Chemicals HTS Compound Collection to approved drugs. The reference count data has been square root-transformed to account for skewed distribution.
Reference:
- Pharmaceuticals and Medical Devices Agency (https://www.pmda.go.jp/)
- European Medicines Agency (https://www.ema.europa.eu/)
- Food and Drug Administration (https://www.fda.gov/ )