As the most fundamental and crucial part of the compound library, the diversity of drug-like compounds determines the novelty of "new" drugs. To do a good job, one must first sharpen the tools. A structurally diverse drug-like compound library has important practical significance for the discovery of lead compounds and the optimization of their structures.

A drug-like diversity library, as the name implies, is a compound library that combines drug-likeness and diversity.

Lipinski's Five Rules:
• Molecular weight less than 500;
• Number of hydrogen bond donors no more than 5;
• Number of hydrogen bond acceptors no more than 10;
• The logarithmic value of the compound's lipophilicity (logP) is no more than 5;
• Number of rotatable bonds in the compound no more than 10.

Compounds that comply with "Lipinski's" Five Rules tend to have better pharmacokinetic properties and a higher degree of bioavailability during the metabolic process in the body, thus are more likely to become oral drugs.

Diversity: The structural diversity of the compound library is the basis for achieving its biological activity diversity.

Indicators for evaluating the diversity of a compound library are as follows:

• Tanimoto similarity: The lower the Tanimoto similarity, the higher the diversity of the compound library.
• Fsp3 value: Fsp3 represents the number of sp3 hybridized carbon elements/total number of carbon elements in the compound. The larger the value, the more complex the compound's space, and the higher the diversity of the compound library.
• Scaffold diversity: The more types of scaffolds included in the compound library, the higher the diversity.
• Functional group diversity
• Substituent diversity
• Stereochemical diversity

Firstly, it breaks through the innovation target: The drug-like diverse compound library aims to explore previously undiscovered compound structures, helping researchers find more effective and more selective new drug targets.

This innovation-driven screening can drive breakthroughs in new drug development, bringing new possibilities for treating diseases that were previously unsolvable.

Secondly, it is conducive to drug physicochemical property optimization: The functional group diversity of the drug-like diverse compound library allows researchers to optimize specific properties of drug molecules. Based on the broad chemical space of compounds in the library, researchers can test the impact of various functional groups on drug absorption, distribution, metabolism, and excretion (ADME) properties, helping to improve the bioavailability and stability of drugs, and enhance their clinical effects.

Application 01:

Kelly L. Johnston and colleagues constructed a Wolbachia-infected C6/36 cell model and screened a diverse compound library containing 10,000 compounds, hoping to find drugs with anti-Wolbachia activity. They assessed direct cell toxicity by observing the degree of cell fusion under a microscope. As a result, they screened out 50 anti-Wolbachia drugs from the diverse library containing 10,000 compounds, achieving a hit rate of 0.5%^[2].

Application 02:

Matthew Abraham and colleagues evaluated the effects of 68,614 compounds from the GHCDL diverse compound library on malaria parasites during different growth stages. They found that among these 68,614 compounds, there were 382 with strong anti-malarial activity (IC₅₀ <10 μM) and six with extremely strong inhibitory activity (IC₅₀ <1 μM)^[3]. This study greatly highlights the advantage of drug-like compounds with a rich variety of compound scaffolds in new drug development.

MCE Drug-Like Diversity Compound Library

The MCE Drug-Like Diversity Compound Library includes the 50K Diversity Library (containing 50,000 compounds), the 5K Scaffold Library (containing 5,000 compounds) and the 3D Diverse Fragment Library (containing 5,196 compounds). The library contains compounds with a variety of substituents, functional groups, stereochemistries, and scaffolds. These compounds occupy a broad "chemical space", which is advantageous for researchers to discover diverse biological effects.

In addition, the compounds in the library have drug-like properties and comply with "Lipinski's Five Rules". They have moderate molecular weights (230~500), which is convenient for subsequent modifications. Furthermore, they have been screened (for instance by MedChem Filter) to exclude unsuitable chemical structures, avoiding "off-target" issues. They possess good solubility (-3.2 < logP < 5), good oral bioavailability (0 < RotB <= 10), and excellent drug transportability (2.5 < PSA < 120). These advantages make them widely applicable for high-throughput screening (HTS) and high content screening (HCS).

Our advantages: The MCE Drug-Like Diversity Compound Library is competitively priced, available in multiple sizes and layouts, and provides abundant duplicates and ready stock. Whether you need to break through innovative targets or find new compound synthesis pathways, our compound library will definitely meet your needs, no longer hindering your research journey!