Services

The following is the general description of the available services. We can help you the most, if you send us a brief description of your project for no-obligation confidential evaluation.
The services are broadly divided into three major categories:

  • Receptorless Hit-to-Lead Optimization

This solution provides possibility to rationalize ligand scaffold optimization in those cases when either (a) the crystal structure of a receptor is not available, or (b) the ligand target is unknown.

The first situtation is typical for research projects involving GPCR receptors, nuclear receptors, certain kinase types, and novel targets, for which timely determination of structural information is impossible.

The second case is the bottleneck of many research projects relying on high throughput screening using cell-based assays. In theses assays the readout is usually a reporter gene activity, or any other easily detected biological probe, whose change results from the ligand binding to possibly many intracellular proteins.

Q-MOL propritary technology based on field fingerprints and multidimensional 3D pharmacaphores allows to tackle these problems by rationalizing ligand scaffold optimization (see Technology section).
Iterative scaffold optimization within our uniform framework results in a quick hit-to-lead conversion.

  • Enzyme Profiling and Ligand Target Identification

Poor specificity of a drug candidate is the major reason for failures during in vivo experiments and clinical trials. Therefore, it is paramount that this issue is addressed at the stages of hit-to-lead development.
The general solution of the problem is to screen a lead candidate against an enzyme panel composed of proteins belonging to the same family as the target protein.
While scientificially correct, this approach suffers from several pitfalls:

(a) EXPENSIVE !
(b) Protein panels are composed of only representative family members
(c) Results obtained from different companies vary due to the assay type used
(d) Recombinant protein form and expression system affect the screening outcome

At Q-MOL L.L.C., we have developed an in silico alternative to costly in vitro enzyme profiling. The technology is based on pocket field potentials, generated for each liganded pocket from current structural genome (see Technology section). The pocket field potentials allow fast screening of thousands of ligands against thousands of targets at a fraction of price and time of the conventional in vitro enzyme profiling.
Yet another application of the pocket field potentials is an identification of possible protein targets for a given ligand. We refer to this task as a target profiling. Our solution is especially helpfull while processing cell-based high throughput screening data.

  • Virtual Ligand Screening

Virtual ligand screening is a cost-effective alternative to high throughput screening. Q-MOL implementation of in silico ligand docking differs dramatically from other available methodologies (see Technology section). It works well with both low quality homology models and crystal structures of target proteins. Complete molecules or their fragments can be screened in silico.
It is fast: we are able to thouroughly screen millions of compounds in just a few days. At the end, the customer is provided with structures of predicted top binders.
Importantly, we do not require payment if no hits were identified among predicted binders.