MOLECULAR MODELLING

sparkV10

3 October 2012

Cresset

Cresset, which provides software and services for molecule designers, has unveiled sparkV10, the next generation of its bio-isostere software tool FieldStere.

Building on FieldStere’s ability to find structurally novel, biologically equivalent, replacements for key moieties in molecules, this update includes Cresset’s new XED3 force field, new clustering algorithms, and access to ADMET and physicochemical property predictions on bio-isosteric replacements.

Medicinal and computational chemists use sparkV10 to generate novel and diverse active compounds by replacing sections of existing molecules with bio-isosteric fragments. The results are used to create or improve intellectual property and to optimise leads while minimising ADME and toxicity issues. sparkV10 is available for deployment on standard desktop computers and can be integrated into workflow technologies.

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