Collection of Compounds

The database is available here.

TOSLab Company offers above fifteen thousand “hand-made” heterocyclic compounds from our public TOSLab library.

The variety of heterocyclic systems with high diversity of substitution patterns is presented. There are imidazoles, 1,2,3-thiadiazoles, 1,2,3-triazoles, 1,2,4-triazines, thiadiazines, triazepines, and thiadiazepines derivatives among them.

We have unique collections of tryptamine, homotryptamine and carboline derivatives. So-called semi-natural compounds prepared from natural compounds are also presented in our collection.

Today for overwhelming majority of structures from TOSLab Collection of Compounds, a number of ADME properties such as AH (Proton Acceptors) and DH (Proton Donors), RB (Number of Rotational Bonds), logP, Solubility, pK, are computed using methods described in the literature cited below. Standard deviations are calculated for logP and pKa values.

These features together with MW (molecular weight), allow one to pick up compounds which are the subject of Lipinski's rule. As a result, cherry-picked TOSLab database, filtered over all descriptors of drug-likeness is downloadable.

TOSLab Collection has proved to be a valuable source of exclusive drug-like compounds as is seen in the table below:

TOSLAB COLLECTION (2007)
16419 compounds

ALL FILTERED DRUG-LIKE
7094 compounds (43.2%)

Syntheses of libraries from Building Blocks of Customer on exclusive conditions are also possible in TOSLab on the background of our parallel synthesis approach using four component Ugi reaction, acylation and Hantsch reactions.

If you have any questions or if you would like to learn more about our library of compounds please contact us any time at your convenience.

References

1. C.A. Lipinski et al., Experimental and computational approaches to estimate solubility and permeability in drug discovery and development setting, Adv. Drug Deliv. Rev., 23 (1997), pp. 3-25.

2. T.I. Oprea, Virtual Screening in Lead Discovery: A Viewpoint, Molecules, 7 (2002), pp. 51-62.

3. J.S. Delaney, Predicting aqueous solubility from structure, Drug Discovery Today, 10 (2005), pp. 289-295.