Targeted Compound Libraries

Fragment library. Aurora's Fragment Library provides fragments binding to any targets which are crucial to drug discovery efforts. Fragment-based lead strategy is a relatively new approach in drug discovery wherein the small molecules of molecular weight between 100Da and 300Da are in use. Although Fragment-based hits are weak inhibitors they possess high ligand efficiency (binding affinity per heavy atom) and thus are highly suitable for optimization into clinical candidates with good drug-like properties.

Aurora's Fragments Library contains 8,974 compounds structures with the following characteristics:
• molecular weight < 300
• octanol/water partition coefficient (cLogP) < 3
• number of rotatable bonds = 3
• number of H-bond donors = 3
• number of H-bond acceptors = 4
• molecular polar surface area (PSA) < 80
• calculated aqueous solubility (LogSW) > -5
• no compounds containing at least one aliphatic or aromatic ring
• no compounds containing reactive functional groups
• no toxic, cancer or otherwise harmful compounds.

Download: Aurora Fragment Library, SD-file (2.5 MB, rar-compressed)

Disease targeted compound libraries. Based on the target protein and Aurora's drug like collection of small molecules the focused compound libraries are created (see table below). The libraries have been designed using molecular docking to specific proteins related to disease. The compounds were selected as per the pharmacokinetic parameters (ADME), solubility, docking score, intermolecular hydrogen bonds detection and other parameters. For neurological diseases just the compounds capable to cross the blood brain barrier were evaluated. All compounds are available in stock within 1-2 weeks.

Download	Amounts of Hits in Library	Organism	Target	Model Method	Prediction Type
Link	1,000	Human	Diabetes and Obesity	Docking to proteins which are involved in the carbohydrate metabolism	Binding Free Energy*
Link	1,084	Human	Altzheimer	Docking to proteins involved in Alzheimer disease signal cascade	Binding Free Energy
Link	1,130	Human	Parkinson's	Docking to proteins associated with Parkinson's Disease	Binding Free Energy
Link	909	Human	Huntington's	Docking to neuronal proteins (including Huntington)	Binding Free Energy
Link	1,151	Influenza	Neuraminidase - 1	Docking	IC50**
Link	1,291	Hepatitis-C	Protease	Docking	IC50
Link	995	Cytomegalovirus	Protease	Docking	Binding Free Energy

* - Binding Free Energy calculated by Aurora's software include intermolecular, internal and torsional energy.
** - The half maximal inhibitory concentration (IC50) is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Often, the compound in question is a drug candidate.