In the course of our synthetic and screening endeavors, we have developed a wide spectrum of strategies encompassing chemical diversity and a finely tuned selection of specialized, tailored compounds. Our libraries stand as a testament to our commitment to excellence, having undergone comprehensive validation in our state-of-the-art biological assays as well as in the laboratories of more than 200 esteemed partners presenting pharmaceutical and biotechnological industry, academic organizations, and screening centers across the United States, Europe, and Asian countries. We offer an extensive inventory comprising more than 1.6 million individual solid compounds, readily available for your research needs.
Our collection of the low molecular weight organic compounds is routinely refreshed on a quarterly basis to align with the latest advancements in molecular and cell biology, with the emergence of the novel ligands, and prevailing trends within disease areas. Furthermore, our compounds adhere to contemporary definitions of the lead-like properties. We offer a range of specialized chemical libraries meticulously designed to cater to specific research needs, including libraries centered around chemical diversity, solubility diversity, blood brain barrier permeability, rigid topology (such as spiro-heterocycles and macrolide analogs), Fsp3 character, medium- and large-size rings (i.e. macrocycles), and various other discerning criteria.
We can promptly deliver a customized compound selection in a customized format of your choice within 1-3 weeks to meet your specific needs.
A custom selection of compounds that suits your specific needs could be dispatched in any custom format to you within 1-3 weeks.
There is a wide array of unmet research needs in drug discovery projects related to the screening of small molecule sets. At ChemDiv, we have carefully designed a series of Targeted and Focused libraries that comprehensively address all major therapeutic areas and target families, including GPCR, ion channels, kinases, proteases, phosphatases, nuclear receptors, and others. Our diverse collections of original compounds affect various pathways and include PPI modulators, receptor ligands, and epigenetic modifiers. These compounds are organized based on specific structural motifs in sets, including macrocycles, spiro compounds, indoles, cyclic substances, fragments, covalent inhibitors, and natural and natural-based small molecules. We have curated screening sets for agrochemicals, which encompass antifungal compounds and antiparasitic libraries. Our small molecules adhere to the Generally Recognized as Safe (GRAS) principles embraced by the cosmetics and food industries.
Our multidisciplinary team, comprising experts in computational science, structural biology, synthesis, and medicinal screening, remains at the forefront of contemporary trends in structure-based drug discovery. We continually introduce novel and diverse compounds to our screening collections. Those compound sets are intentionally designed to selectively engage a wide spectrum of targets, including protein domains, pathways, cellular receptors, etc. Notable examples from our specialized screening libraries encompass modulators of protein-protein interactions, stem cell differentiation, apoptosis, proteasome cascades encompassing diverse ligases, autophagy, epigenetic machinery, cell cycle control, including quiescent cancer cells, motor proteins, mitochondrial homeostasis, viral targets, bacterial genomes, protein folding machinery, including scaffolding proteins and chaperones, and many others. Our approach starts with a thorough analysis of available chemical and biological data, identification of critical pathway nodes and targets, and computational and experimental assessment of target druggability and potential binding domains. The insights gained are then leveraged by our synthesis team to craft scaffolds for the production of novel chemical libraries. These libraries are carefully designed to effectively engage specified targets, yielding focused screening compound collections for further “hit” identification.
Annotated Screening Libraries Characteristics
A diverse compound library presents the ideal solution for your chemical screening projects. The compound sets for screening purposes were selected and validated to meet the druggability criteria of the chemical space, which encompasses over 13 billion compound options, including our 1.6 million collection of in-stock compounds.
Our screening libraries are distinguished by their outstanding diversity, which is confirmed by their outstanding Tanimoto similarity scores, which indicate significant diversity with deliberate avoidance of undesirable structural patterns. Substantiate structural enrichment is achieved by focusing on the novel chemistry using Markush fragments. Scaffold selection is guided by factors such as structural complexity, 3D shape diversity, and Fsp3 distribution range. Each chemical compound has passed rigorous filters, including REOS and PAINS, and boasts a high MCE-18 score. They were optimized for solubility and adhered to a 'target diversity' approach with regard to their biological activity.
A series of the diversity screening libraries comprises 11 screening datasets that were built with the use of the various drug design approaches.
Our extensive collection of the preplated screening compounds comprises up to 100,000 highly diversity compounds and represents just a fraction of our comprehensive stock of 1.6 million available screening compounds. This library mirrors the vast 13 billion virtual space of drug-like and lead-like chemical compounds. Our screening compounds have achieved impeccable diversity scores based on Tanimoto similarity with the option to choose from concentric diversity subsets ranging from 20K to 100K compounds. Structural enrichment is emphasized by incorporation of the Markush fragment innovative chemistry. All screening compounds were cleared through REOS and PAINS filter, boasted high MCE-18 scores, and showed optimized solubility. Our annotated library collection contains more than 70 targeted and focused libraries. For the convenience of our clients, they have the flexibility to cherry-pick small molecules by the plate.
300k Representative Screening Compounds Library determined with Bemis-Murcko Clustering Algorithm contains 200 000 unique BMS and number of 3-50 small molecules per each BMS.
Our 3D-Pharmacophore-based screening library is meticulously designed toward the distinct protein binding sites characterized by unique spatial geometry and potential hot-spots for engagement with small molecule compounds. Embracing the 'Picklock' Concept, this library comprises a minimal number of compounds, each offering a high level of diversity in terms of potential pharmacophore points. This approach ensures its applicability to a wide range of proteins enabling the identification of primary hits during High Throughput Screening (HTS) campaigns. To achieve this, each molecule undergoes 3D-conformation generation using Corina Software. Three diverse 3-centered pharmacophore hypotheses are automatically constructed for each conformation, primarily focusing on HBA, HBD, and HYD/LIPO/ARO points. These generated pharmacophore hypotheses are then clustered to create a pool of the most diverse 3D models. Subsequently, over 13 billion small molecules are screened in silico using this pool. The most diverse virtual compound hits are meticulously selected from each pharmacophore pool. Our screening compounds effectively cover a broad spectrum of the chemical space making them a powerful tool for the drug discovery cycle.
The Solubility-diverse Screening Library is specifically designed to enhance the biophysical properties and druggability of the data set focusing on improving solubility and maintaining drug-like characteristics. Our aim is to address and mitigate undesirable 'supra-molecular' phenomena that can occur during in vitro/ex vivo assays, such as aggregation, precipitation, or the formation of colloidal systems.
The 'Solubility Diversity' set is intentionally designed with a strong emphasis on key characteristics that includes:
- Predicted High Solubility: (logSW > -2.0)
- Substance diversity: The current set is constructed with 500 diverse scaffolds yielding a library of 10K compounds and ensuring a broad chemical landscape.
- Novelty: Compounds and scaffolds were strategically selected to maximize their IP potential, ensuring their long-term value and competitive advantage.
- High Chemical Quality: We maintain stringent quality standards with specific ChemDiv's medchem filters implemented to guarantee the exceptional quality of selected drug-like molecules. All undesired chemotypes and compounds bearing reactive groups, such as Michael acceptors, redox agents, polyaromatics, epoxides, quinones, and others, are excluded from the libraries.
- Relevant physico-chemical properties of selected compounds. This library was assembled based on a set of carefully considered criteria, including:
3D diversity plays a pivotal role, as molecular shape greatly influences how biomolecules recognize other molecules. Our 3D-Diversity Natural-Product-Like Screening Library comprises 1,479 chemical clusters derived from the pharmacophore 3D-similarity metric and features 738 unique heterocycles. The key concept of the library design reflects the fundamental principles of diversity, including 3D shape, pharmacophore diversification, drug-likeness, and chemical elegance. Natural products (NPs) have a rich history of use in treating diseases dating back to ancient times. Over the last 30 years, expanded research on natural products has revealed that approximately 40% of the FDA-approved therapeutics have their origins in NPs, NP derivatives, or synthetic compounds inspired by NPs. Leveraging their intricate biological and chemical diversity, NPs and their derivatives have been instrumental in exploring biologically relevant chemical spaces. The significant role of NPs in drug discovery is attributed to their inherent biosynthetic molecular recognition.
The concept of “Targeted Diversity" within chemical space is tailored for generation of the high-quality screening libraries containing drug-like compounds specifically selected to target a variety of biological receptors. Targeted Diversity involves overlaying a chemically diverse space onto a range of distinct target families or sub-families, as well as unique biomolecules. This approach enables the precision design of high-quality discovery chemical libraries comprising drug-like molecules, each tailored for engaging specific biological targets. The Targeted Diversity concept also incorporates the integration of diverse chemical space into representative sets of distinct target families, signaling molecules, and transport proteins. Notably, the Targeted Diversity concept serves as a versatile and broadly applicable platform, facilitating the design and selection of the high-quality screening libraries containing the drug-like compounds optimized for individual therapeutic areas, target families, or regulatory pathways.
One of the key advantages of the Smart Library approach lies in its rigorously curated, versatile, and comprehensive diversity set, amalgamated into a single compound library suitable for various screening objectives. These objectives encompass:
- Challenging Targets: Address targets where no target-ligand structures are available, facilitating the exploration and investigation of cellular processes such as apoptosis, cell cycle regulation, and more.
- Signaling Pathways: Encompassing critical pathways like WNT, Hedgehog (Hh), Receptor Tyrosine Kinase (RTK), Ras, and others, as well as diverse biological targets, including cellular processes like apoptosis and cell cycle control.
- Protein-Protein Interactions: Covering the most prominent "hot spots" like XIAP, orphan G Protein-Coupled Receptors (pGPCRs), beta-catenin, and others.
- Entire Therapeutic Areas: Enabling comprehensive coverage of selected therapeutic domains that involve multiple biological targets.
The Smart Library approach offers a unified and adaptable resource to address these diverse research objectives within the realm of medicinal chemistry and drug discovery.
The concept of "drug-likeness" has had a substantial and enduring impact on the medicinal chemistry field. In recent years, researchers have observed a notable empirical trend: an increase in key drug properties, pushing molecular structures closer to the boundaries of the Rule-of-Five framework or even out of it. In this context, our studies reveal a significant decline in the quantity of small molecules disclosed in patent records submitted by the major pharmaceutical companies over the past decade, potentially heralding a "chemical singularity."
The novel screening compounds we examine exhibit heightened 3D complexity, typically characterized by larger sizes, slightly increased lipophilicity, and greater polarity. The key distinction between our research and the recent publications lies in our emphasis on the nature and quality of sp3-rich frameworks as opposed to a mere sp3 count. We implement the novel descriptor, MCE-18 (Medicinal Chemistry Evolution, 2018), that was designed to effectively assess the novelty of molecules in terms of their cumulative sp3 complexity.
The drug discovery process is a long and costly journey. Our primary objective is to expedite this process by delivering top-tier screening compounds that align with hit-like, lead-like, and drug-like criteria, thereby yielding valuable data through discovery screening initiatives.
If you have a therapeutic target described but miss the chemical starting point, we are ready to collaborate with you and deliver a suitable lead compound, thereby accelerating the drug discovery timeline.
We offer customizable chemical arrays, ranging from as few as 20 to as many as 500 units, meticulously designed in accordance with structure-based assessments of your target or pathway of interest. It is noteworthy that our selection of screening compounds is rigorously curated to cover the whole spectrum of drug-like and lead-like attributes. Typically, our team takes around two weeks to assemble and propose a collection of libraries, typically numbering between 10 and 25 or more, addressing your specific biological objectives. Moreover, these libraries can be promptly sourced from our extensive inventory of 1.6 million screening compounds.
Our lead discovery chemical libraries undergo regular updates, incorporating approximately 100K new screening compounds annually. These additions are presented with proprietary, IP-defined compounds resulting from internal development efforts. We are delighted to accommodate and implement your customized protocols to craft focused inhibitor sets adjusted to your specific requirements.
Our diverse molecular compounds are synthesized using conventional methods, yielding quantities of up to 100–150 mg per compound with an average purity exceeding 92%, rigorously confirmed through both NMR and LCMS analyses. Additionally, alongside our proprietary chemotypes, we offer a curated selection of custom building blocks.
Beyond library production, we offer comprehensive screening services and could serve as your preferred partner. To learn more about our in vitro, ex vivo, and in vivo assay capabilities, please check out the Biology Services section.
At ChemDiv, we provide continuous support, including resupply, resynthesis, immediate selection of active chemical analogs, and medicinal chemistry support for the hit-to-lead (H2L) projects.
Please feel free to reach out to us via email at sb@chemdiv.com or chemdiv@chemdiv.com and we will work with you to configure the optimal screening set for your projects and inventory.
Screening Library Standard Sales Terms
Available Formats for Screening Compound Libraries
We provide you with the option of ordering the chosen screening sets in either 96- or 384-well formats, available as dry powders or as DMSO frozen solutions. The chemical compounds can be delivered to you either in predefined custom plate formats or vials. We provide access to detailed structure files, plate maps, and spectral data via a secure FTP. Equimolar weighting options are also available.
For DMSO solutions, you can select from standard volume per well options, including 10 µL, 25 µL, 50 µL, 100 µL, 200 µL, and 500 µL at 10 mM concentration. You have the choice of receiving your samples in your preferred labware or in our standard 96- or 384-well screening plates or standard microcentrifuge tubes for your convenience.
For small selections (<100 items), compounds will be shipped within 1-2 business days. For larger selections, delivery will take place within 2 weeks following the confirmation of the customer purchase order.
Purchasing Screening Compounds
Reach out to us by sending your request to chemdiv@chemdiv.com. We will confirm your preferred screening compound selection, set design, format requirements, and delivery timelines. Upon placing your purchase order, you can expect delivery within 2-6 weeks, with the timeline varying based on the size of the compound library. Our delivery terms are DAP, with a 30-day payment window.
ChemDiv, Inc. Standard Terms & Conditions
Title and License to Designs and Compounds.
ChemDiv retains title and reserves all rights to its Discovery Collection ©, Discovery outSource ® and Chemistry on Demand ® and Store.ChemDiv.com ®, Chemdiv.com ®, Compound Designs (Designs and Compounds) except as provided herein.
ChemDiv grants the Purchaser a royalty-free, worldwide license for any commercial use of its Designs and Compounds, except for sale, transfer, or sublicense to Third Parties without prior consent. Purchaser will have the title and unrestricted rights for any derivative design and compound in any field of use.
No Infringement. ChemDiv has no knowledge that the transfer to and use by the Purchaser of any delivered Designs and Compounds will violate any Patents which have been issued, or that other proprietary rights of any Third Party would be infringed by the manufacture, use, sale or distribution of the Designs and Compounds.
Indemnification. Purchaser agrees to indemnify, defend and hold harmless ChemDiv from and against any loss, damage, or liability, including interest and penalties and reasonable attorney's fees, and any claim, complaint, suit, proceeding or cause of action against ChemDiv resulting from or arising out of the Purchaser's use of the Designs and Compounds supplied by the ChemDiv.
No Resale. The resale, grant, gift, transfer or trade of the Designs and Compounds in whole or part, or any associated data, to any Third Party is prohibited without the express written consent of ChemDiv.
The libraries and compounds transferred to customers are provided for convenience, so the customer can verify the chemical structures, assess their physio-chemical and biological characteristics, and determine the suitability of the libraries and compounds for their own research and development purposes.
The purchaser has full rights to make, use, and have made the compounds and libraries. Purchasers hold title and unrestricted rights for any derivative design or derivative compound in any field of use. ChemDiv reserves a right, in advance, to evaluate any proposed transfer, sale or sublicensing of its libraries and compounds to any third party, and provide its consent.
In case the invoice for the completed scope of work or product delivery is not paid in full, then the corresponding research work as well as any resulting compounds and IP remain the property of ChemDiv, Inc. until the bill is paid in full.
Contacts: For any questions concerning these Terms of Use, contact ChemDiv Inc. at chemdiv@chemdiv.com
Delivery policy for screening libraries
Payment policy for screening libraries
At ChemDiv, we uphold stringent quality control standards, subjecting all chemical compounds to rigorous testing. Our commitment to transparency ensures that customers receive comprehensive analytical data, including interpreted nuclear magnetic resonance (NMR) spectra and liquid chromatography-mass spectrometry (LC-MS) spectra for each chemical structure. These data are formatted as a database of .tif or .jpg images presenting all compounds in a customer order. Optional C13 or infrared (IR) spectroscopy is also available for specialized investigations.
Our screening compounds undergo thorough quality control assessments using LC-MS and/or 1H NMR to guarantee a purity threshold of >90%. These discovery compounds are stored in dry powder form for optimal stability, whereas frozen DMSO solutions are prepared freshly from the corresponding dry powders.
Chemical Compound Availability and Inventory Levels
Over 80% of the compounds in our collection are readily available in stocks exceeding 50 mg. Furthermore, a substantial portion of our collection can be supplied in gram amounts, ensuring a consistent and dependable resupply of originally tested compounds from the same batch. While we have experience working with various brands of plates and vials, we are also flexible and can accommodate customer-supplied materials upon request.
Pricing and Ordering for Screening Libraries
Please don't hesitate to reach out to us for pricing quotations, format options, and selection criteria at chemdiv@chemdiv.com or sb@chemdiv.com and rest assured, we will respond promptly on the same day.
