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<h1>Compound Management</h1>
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We offer comprehensive follow-up and dose-response library-plating services for NCATS screening activities, using advanced sample management and liquid-handling instrumentation.
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</style><div class="contact-box"><h4>Contact</h4><p><a href="mailto:kelli.wilson@nih.gov"><u>Kelli M. Wilson, Ph.D.</u></a></p><hr><p><a href="https://www.youtube.com/watch?v=vrwnMFOImjg">Watch the Compound Management video</a> (video length: 2:48)</p></div><p>The compound management team acquires chemicals for small molecule screening and registers chemical structures into a hybrid commercial/in-house database. Using rigorous storage and retrieval protocols, we prepare chemicals and disperse them into multiple vials and plate types. We evaluate and implement novel technologies and methods and also develop custom software and web development solutions to achieve an efficient workflow.</p><h2>Resources</h2><table class="usa-table usa-table--bordered"><thead><tr><th scope="col">Compound Collection Name</th><th scope="col">Number of Compounds as of June 2023</th><th scope="col">Description of Library and References</th><th scope="col">Relevant Research Example</th></tr></thead><tbody><tr><td><a href="https://ncats.nih.gov/preclinical/core/compound/genesis">Genesis</a></td><td>126,400</td><td>NCATS has assembled the Genesis collection to provide a novel modern chemical library that emphasizes high-quality chemical starting points and core scaffolds that enable rapid purchase and derivatization via medicinal chemistry.</td><td><a href="https://pubs.acs.org/doi/10.1021/acschembio.3c00124">Target Class Profiling of Small Molecule Methyltransferases</a></td></tr><tr><td>Pubchem Collection</td><td>45,879</td><td>This library is a retired Pharma screening collection that contains a diversity of novel small molecules, with an emphasis on medicinal chemistry–tractable scaffolds.<br><br>Reference: <a href="https://pubchem.ncbi.nlm.nih.gov/#query=NCGC%20sytravon">Pubchem</a></td><td><a href="https://charcot-marie-toothnews.com/news/test-dected-pmp22-gene-activity-may-speed-cmt1a-treatment-discovery/">Way of Detecting PMP22 Gene Activity May Advance CMT1A Therapies</a></td></tr><tr><td>Artificial Intelligence Diversity (AID)</td><td>6,966</td><td>The AID library contains compounds selected using artificial intelligence and machine learning to trim down Enamine’s compound collection to maximize compound diversity and predicted target engagement.<br><br>Reference: In progress</td><td>Research projects utilizing this library are ongoing.</td></tr><tr><td>NCATS Pharmaceutical Collection (NPC)</td><td><p>2,807 <br>(version 2.1)</p><p>2,678 <br>(version 2.0)</p><p>2,552 <br>(version 1.0)</p></td><td>The NPC Library contains all compounds that have been approved for use by the U.S. Food and Drug Administration as of December 2022, along with a number of approved molecules from related agencies in foreign countries. <br><br>Reference: <a href="https://www.sciencedirect.com/science/article/pii/S1359644619303794?via%3Dihub">ScienceDirect</a></td><td><a href="https://www.nature.com/articles/s41598-020-61082-3">A High-Throughput Screening Platform for Polycystic Kidney Disease (PKD) Drug Repurposing Utilizing Murine and Human ADPKD Cells</a></td></tr><tr><td>Mechanism Interrogation PlatEs (MIPE)</td><td><p>2,803 <br>(version 6.0)</p><p>2,418 <br>(version 5.0)</p><p>1,978 <br>(version 4.1)</p><p>1,912 <br>(version 4.0)</p></td><td>The MIPE Library is a collection of oncology-focused compounds with equal representation of approved, investigational or preclinical status. Additionally, this library contains compound target redundancy so that screening data can be aggregated by compound and reported target. This library is updated every four years. <br><br>Reference: <a href="https://www.science.org/doi/10.1126/scitranslmed.aaw0064">Science</a></td><td><a href="https://www.sciencedirect.com/science/article/pii/S2666379123004214?via%3Dihub">High-Throughput Chemogenetic Drug Screening Reveals PKC-RhoA/PKN as a Targetable Signaling Vulnerability in GNAQ-Driven Uveal Melanoma</a></td></tr><tr><td>NCATS Pharmacologically Active Chemical Toolbox (NPACT)</td><td>5,099</td><td>The NPACT Collection contains annotated compounds that inform on novel phenotypes, biological pathways and cellular processes. More than 5,000 mechanisms and phenotypes that cover biological interactions within mammalian, microbial, plant and other model systems are identified in the literature and worldwide patents.</td><td><a href="https://ncats.nih.gov/news/releases/2023/scientists-reveal-a-potential-new-approach-to-treating-liver-cancer">Scientists Reveal a Potential New Approach to Treating Liver Cancer</a></td></tr><tr><td>Anti-infective Library</td><td>752</td><td>This library contains compounds that are approved for or in clinical trials for various infectious diseases. <br><br>Reference: <a href="https://doi.org/10.1021/acsptsci.0c00161">DOI</a></td><td><a href="https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2020.592737/full">Drug Repurposing Screen for Compounds Inhibiting the Cytopathic Effect of SARS-CoV-2</a></td></tr><tr><td>Helping to End Addiction Long-term (HEAL) Initiative Target and Compound Library</td><td>2,816</td><td>This library contains compounds that are reported to modulate a variety of targets related to perception of pain in the human body. This library was explicitly designed to omit controlled substances to prevent opioid-dominated screening results. This library can be shipped externally. See <a href="https://ncats.nih.gov/heal/funding/call-for-proposals/opportunities/heal-target-and-compound-library">NCATS HEAL Target and Compound Library</a>. <br><br>Reference: <a href="https://pubs.acs.org/doi/full/10.1021/acsptsci.4c00256">ACS Publications</a></td><td>Research projects utilizing this library are ongoing.</td></tr><tr><td>NIH Clinical Collection</td><td>707</td><td>This collection contains compounds that have a history of use in human clinical trials for a variety of diseases. The collection was assembled as a part of the Molecular Libraries Small Molecule Repository (MLSMR), which is no longer supported; however, NCATS maintains copies of the library for distribution to external collaborators. Please <a href="mailto:ETB@mail.nih.gov">email</a> for more information.</td><td>This library has been used externally for screening.</td></tr><tr><td>Custom Target Libraries</td><td>200–1,000</td><td>Compound libraries can be created to meet the needs of various projects by utilizing compounds already available in house. We currently have custom libraries available that target kinases, proteases and epigenetic targets.</td><td><a href="https://pubs.acs.org/doi/10.1021/acsinfecdis.2c00172">A Suite of TMPRSS2 Assays for Screening Drug Repurposing Candidates as Potential Treatments for COVID-19</a></td></tr></tbody></table>
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