Compound Management

COMPOUND DISTRIBUTION

The compound collection at the HTS facility is comprised of several commercial and private sources. Depending on the research investigator’s interest subsets or the entire collection can be requested for testing using an online compound distribution request which allows plate type, volume, and concentration to be tailored to the investigator’s needs. The HTS strives to continually enrich the library with novel scaffolds and actively encourages investigators to deposit compounds into the library for distribution and screening. Synthetic and natural product chemists are also encouraged to contact the facility about deposition opportunities.

LIBRARY	# OF COMPOUNDS	COMPOSITION
Vanderbilt Discovery Collection	100,632	Selected from Life Chemicals collection for HTS. The compounds in this collection were chosen by Vanderbilt medicinal and computational chemists to provide lead-like motifs, minimum pan-assay interference, and maximum diversity.
VICB Collection	145,150	Drug-like, diverse set of small molecules from Chembridge and ChemDiv.
Molecular Libraries Small Molecule Repository (MLSMR)*	76,575	Recent acquisition for MLPCN screens; requires screening results deposition into Pubchem.
Spectrum Collection 2400	2,400	A wide range of biologically active and structurally diverse compounds. 50% drug components, 30% natural products, 20% other bioactive components.
NIH Clinical Collection I and II	727	Small molecules that have history of use in human clinical trials.
Cayman Lipid Library	847	Broad variety of bioactive lipids.
Fesik Fragment Library**	16,000	Diverse collection of fragment molecules from 8 vendors, rule of 3 compliant, and filtered against non-specific and interfering molecules.
Marnett Collection	212	NSAID derivatives that contain cyclooxygenase inhibitors, PPARgamma activators, and apoptosis inducers.
Ion Channel	6248	A collection from Life Chemicals targeted to ion channels compiled using 2D fingerprint similarity methodology.
Epigenetics Collection	57	A group of small molecule modulators with biological activity for use in epigenetic research.
Enzo Kinase Inhibitor Library	80	The Screen-Well™ Kinase Inhibitor Library contains 80 known kinase inhibitors of well-defined activity. Includes inhibitors of these important kinases: Insulin/IGF Receptors, PI 3-Kinase, CaM Kinase II, JAK, PKA, CDK, JNK, PKC, CKI II, MAPK, RAF, EGFR, MEK, SAPK, GSK, MLCK, Src-family, IKK, PDGFR, VEGFR, and many more.
NCI Focused Natural Product Collection	936	Pure compounds acquired by the NCI from Analytical and MerLion.
NCI Approved Oncology Drugs Set VI	248	Contains most current FDA-approved anticancer drugs. The current set (AOD VI) consists of 119 agents and is intended to enable cancer research, drug discovery, and combination drug studies.
NCI Diversity Set V	1593	During the generation of the diversity set, the pharmacophores for any candidate compound are compared to the set of all pharmacophores found in structures already accepted into the set. If the current structure has more than 5 new pharmacophores, it is added to the set. An additional objective with the NCI Diversity Set III was to create a diverse set of compounds that were amenable to forming structure-based hypotheses.
NCI Mechanistic Set III	813	Derived from the 37,836 open compounds that have been tested in the NCI human tumor 60 cell line screen. In contrast to the original diversity set of 1,990 compounds, which was chosen on the basis of structural diversity.
FDA-Approved Drug Collection	1184	A collection of 978 FDA approved drugs supplied as pre-dissolved DMSO solutions; purchased from SelleckChem.
Weaver Library	295
Kinase Inhibitor Library 2017	429	A unique collection of 429 kinase inhibitors for high-throughput screening and high content screening. Supplied as pre-dissloved DMSO solutions: purchased form SelleckChem.
Anti-Cancer Compound Library	422	A unique collection of 422 anti-cancer compounds under clinical trials. Supplied as pre-dissloved DMSO solutions: purchased form SelleckChem.

* Requires data deposit into PubChem
** Requires approval from Dr. Fesik
*** Requires collaborative agreement with supplier