高通量/高内涵化合物库

300k代表性化合物库是基于生成Bemis-Murcko骨架，过滤和三步挑选构建而成。

The success of high throughput screening in finding decent starting points for drug discovery heavily depends on the quality of the compound library.

数量多，含53200种小分子化合物，是高通量筛选的有力工具；

Discovery Diversity Set2 contains 50240 top-quality diverse of recently synthesized compounds. Which is a top-quality diverse library of recently synthesized compounds.

绝大部分分子量<500，主要集中于250-450之间，方便后续的改造优化；

For hit finding across different targets, against novel targets, or for the discovery of new chemical series against existing targets, ChemBridge offers up to 150,000 DIVERSet Library compounds in economical, pre-plated format.

DIVERSet-EXP 库旨在提供EXPRESS-Pick Stock 中可用的化学型样本。DIVERSet-EXP 库包含50000个化合物。

5万个新型筛选化合物，这些化合物通过与 Life Chemicals 新合成分子的差异性搜索进行筛选，具有理想的物理化学性质。

Life Chemicals offers its original stock collection of 140,000 novel small-molecule screening compounds based on 1,300 novel molecular scaffolds (including more than 500 premium ones) for medicinal chemistry and drug discovery screening projects.

ChemDiv introduces the “Soluble Diversity” approach which is intended for the design of high quality libraries of soluble drug-like compounds that are focused against various biological targets and may be valuable tool for hit discovery in new in vitro and ex vivo assays.

多样性好，从160万个小分子中挑选而出，10000 个化合物，5000种骨架结构；

多样性好，从一百多万个小分子中挑选而出，5000 个化合物代表5000 种骨架结构；

分子量<500，主要集中于250-450之间，方便后续的改造优化；

Library “Avenue” in the Vitas-m contains 3400 compounds.

The pre-selected, diverse Maybridge HitFinder screening library makes identifying potential drug leads easy,  convenient, and cost-effective. The pre-plated collection consists of 14,400 Maybridge screening compounds.

Gold & Platinum Collections Library provides diverse and cost-effective coverage of drug-like chemical space.

ChemDiv’s 3D-Pharmacophore Based Diversity 库包含 52,000 compounds.蛋白质包含在其空间几何形状和小分子化合物的潜在热点 结合点方面不同的结合位点。根据“Picklock”概念，在HTS 活动期间，任何蛋白质都可以应用包含最低数量的潜在药效团点多样性高的化合物的文库，以获得初级命中率。

The 3D shape of a free ligand is a crucial feature for its molecular recognition by the desired biomolecule and affinity to the binding site. In order to bind strongly to a protein target, the drug ligand should first adopt the right conformation and spatial complementarity to fit efficiently into the binding site. The use of more complex, more 3D-like sp3-rich screening compounds can undoubtedly enrich chemical space that might, in turn, be advantageous in exploring more demanding biological targets.

We introduce the original descriptor MCE-18, which stands for Medicinal Chemistry Evolution, 2018, and this measure can effectively score molecules by novelty in terms of their cumulative sp3 complexity.

Fsp3-enriched Screening Compound Library contains over 51,000 sp3-rich non-flat screening compounds.

Optimization of lead compounds into drugs adds substructures onto the lead template to enhance target affinity and selectivity. By selecting leads that have lower MW, lower lipophilicity, and fewer hydrogen bonds, the eventual products of optimization are

The pre-plated Maybridge HitCreator collection consists of 14,000 screening compounds, derived from a rigorous analysis of more than 500,000 commercially available screening compounds.

Diversity Pre-Plated Set of compounds selected from ASIENX BioDesign Libraries, Elite Libraries, Synergy Libraries, Gold&Platinum Collections, contains 74088 compounds.

Elite Library presents its exclusive Pre-plated Diversity Sets composed of a total of 91001 novel screening compounds.

160万多个化合物的集合，涉及5000个骨架，300种潜在靶点，可以用于高通量筛选和高内涵筛选；

Using our decade-long experience in Cheminformatics we have analyzed the Specs compound repository and designed World Diversity Set 3 focused compound library. There are 10,000 compounds in the library.

ChemDiv’s Beyond the Flatland Library contains 93,483 compounds.

Lead-like molecules have been considered as a better starting point for drug discovery projects compared with drug-like molecules. Our lead-like subsets are diverse selections of 35, 20, and 10 thousand from the pool of our lead-like compounds.

The “BioDesign” library contains 170269 compounds.

Mixed Shapes Library in UORSY contains 837 compounds.

The saturated Compounds Library in UORSY contains 16504 compounds.

Hit Locator Library（HLL）包含460160个化合物。它的设计目的是在类似先导（lead-like）空间中代表完整的280万筛选库。

多样性预制库中有111200种化合物

ChemDiv introduces the concept of Targeted Diversity which is intended for the design of high quality libraries of drug-like compounds that have been focused against various biological targets.

Unique Compounds Library in UORSY contains 30000 compounds.

Diversity Libraries in OTAVA contain 1000 2000 3000 5000 10000 compounds.

Life Chemicals offers over 70,000 structurally diverse small-molecule compounds, including mono-functional “decorators” as well as protected bi-functional and tri-functional “core” building blocks, scaffolds, and fragment compounds. The presented compound collection is aimed at the construction of various DELs, both broad-spectrum and target-focused.