Pricing Structure

Cepos applications such as ParaFit™ use a token licensing system. One application per token may run at any one time. CeposLM™ is installed on a central license server that must be available to all licensed users. (This may be your PC hardrive if you only have a single-user license).

Industrial Licenses
Industrial licenses include full support, maintenance and annual upgrades.

Academic Licenses
Academic licenses do not include support or upgrades.
Academic sales are only possible via Internet or by Fax.

ParaFit™ Pricing Guide Prices are for software leasing for one year.

No. of Tokens	Industrial	Academic
1	£5,000	£500
2	£7,500	£750
4	£10,000	£1000
8	£12,500	£1250
16	£15,000	£1500
32	£17,500	£1750
64	£20,000	£2000
128	£22,500	£2250
Unlimited	£25,000	£2500

Ordering ParaFit™

To order ParaFit™ please use one of the following forms:

User Manuals for ParaFit™

Available as a download in pdf format.

ParaFit™ 09 User Manual (752kb)

About ParaFit™

ParaFit™ superposes and compares molecules using the spherical harmonic (SH) expansions of the molecular surface and local surface properties calculated by ParaSurf™. By exploiting the special rotational properties of the spherical harmonic basis functions computation times can be reduced by several orders of magnitude compared to conventional shape matching algorithms. Hence the ParaFit™ module is an essential component of the ParaSurf™ suite for virtual high throughput screening studies where very large numbers of compounds need to be assessed.

ParaFit™ provides three main calculation modes. In the default "fitting" mode, ParaFit™ superposes one or more "moving" molecules onto a single "fixed" reference molecule. The program can also perform all-versus-all superpositions in which each molecule is superposed in turn onto all others. In this "matrix" mode, a table of distance scores can be written out in a format suitable for subsequent clustering analysis. In addition to superposing molecules, ParaFit™ may also be used to align molecules to the coordinate axes in order to place then in a standard or "canonical" orientation. This is often a useful first step in QSAR studies.

ParaFit™ can also apply arbitrary coordinate transformations to a given list of ParaSurf™, VAMP, or Mopac SDF files. These transformations could be supplied as part of a processing pipeline by other superposition programs that do not have the capability to rotate complex quantum mechanical (QM) properties such as quadrupole and octupole moments and atomic orbital charge density matrix elements. ParaFit™’s ability to rotate all of the orientation-dependent QM information in an SDF file eliminates the need to recalculate expensive QM quantities for new molecular orientations.