As one of the fields generating a massive amount of information, modern drug discovery has moved into the era of big data. Today, web-based publicly accessible databases can contain unprecedented number of molecules. Many of these databases have millions of bioactivity data points (such as IC₅₀ or K_i) derived from large-scale biological experiments, clinical trials and medical records, and data are shared and proliferated between them.

Such data creates a starting point for large scale machine learning and target inference methods, and it has enabled computational inference to be more relevant to real-world biomedical research, particularly identification of therapeutic targets and drugs for specific diseases and clinical scenarios. Collections of compounds with annotated bioactivity are especially useful in high-content (HCS) or phenotypic screening for identification of drug target or disease mechanism. Also, such compounds is a necessary tool in many other applications such as studying molecular pathways, cellular processes, protein-protein interactions or investigation of existing drugs for new therapeutic purposes.

The ActiSpace Bioactive Compound Library has been designed to maximally cover the bioactivity space available to date. Consisting of almost 200,000 compounds with experimentally confirmed biological activity, this library is the biggest one of this type available on the market (Fig. 1). Whether you are running a massive phenotypic or HCS screening, or just require a limited number of specific actives for target validation and proof of concept studies, or need a control for your experiment – look no further. With the ActiSpace Library, we have got you covered.

Highlights:

• Annotated bioactive compound library of almost 200,000 compounds in total
• Includes 2,500 known drugs and drug candidates
• Covers 7,500 targets, 1,300 organisms
• Highly diverse and customizable
• Available in stock for prompt delivery

 Fig. 1. With its ~200,000 bioactive compounds, the ActiSpace Library covers 7,500 targets from 1,300 organisms.

What makes the ActiSpace Library the best choice?

1. Fully annotated

Along with the key physico-chemical propertie, ActiSpace Library of about 200,000 compounds includes all information on the drug targets, organisms, clinical trials and a link to a full compound profile. Details on each compound activity (numerical values) and the assay it was evaluated in are available on request. The Library includes over 2,500 known drugs and compounds with at least Phase I clinical trials.

Fig. 2. Preview of the ActiSpace Library annotation.

2. Thoroughly classified

GPCRs, Kinases, Epigenetic Targets etc – 23 categories in total, each is focused against a specific class of targets or organisms. Do not see the category of your interest? Let us know and we will bring it to you.

Contact us to select a custom subset of bioactive compounds for your specific needs.

3. Conveniently categorized

Contact us to select a custom subset of bioactive compounds for your specific needs. 

4. Highly diverse

The chemical diversity is the key parameter when it comes to a high-scale screening campaign. Besides extremely wide bioactivity spectrum, the ActiSpace Library is characterized by very high chemical diversity of compound structures (Fig. 3) and enormous variability of chemical scaffolds (more than 67,000 unique scaffolds in total).

Fig. 3. Chemical diversity of the ActiSpace Library derived from Tanimoto similarity matrix calculated on the base of Radial (ECFP) fingerprints. It identifies the nearest neighbour to each member of the ActiSpace and allows to visualize similarity distribution within the library. The vast majority of the compounds in AciSpace display low similarities (i.e., are highly diverse), and the average Tanimoto Index value over the library is 0.43.

5. Expandable by chemical analogs

Chemical space of analogs can be generated around any compound of your interest. Moreover, besides the regular screening compounds available in stock, the exclusive analogs from novel but synthetically feasible chemical space can be offered.

6. Available in any convenient format

We deliver the ActiSpace Library or its compound subset of any size as dry powders or DMSO solutions, in vials or plates. Please let us know your specific requirements – we are flexible with custom formatting.