Command Line

Command line binaries give you the ultimate flexibility to deploy Cresset’s unique science in the way that fits with your work and your systems. Build Cresset’s Field tools into larger workflows and scripts, deploy standard experiments across project teams or use our cutting-edge science in an automated process. Simple, standardized switches enable you to precisely tailor the calculation to meet the demands of your experiment. Detailed documentation in PDF and Linux ‘man’ page formats provide both background knowledge and detailed description of the functionality needed to rapidly create your perfect process.

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FieldStere helps you shorten your lead optimization cycles by choosing the best next synthesis, fine-tuning portions of lead molecules and enabling scaffold switching to expand into new chemical space.

FieldStere finds bioisosteric lead molecules that share the same biological activity, but which have a range of different core scaffolds. FieldStere’s easy-to-use interface quickly generates a range of potential lead molecules from an initial 2D structure and helps you choose the most innovative and tractable leads with the properties you need. Because FieldStere bases its comparisons on Fields, not simply on 2D structure, it can accurately identify structurally diverse bioisosteres with or without knowledge of the target protein’s structure.

The FieldStere command line has been incorporated into Pipeline Pilot and Discovery Studio protocols.

FieldScreen searches through millions of known structures to find compounds that are likely to have similar activity regardless of their structural similarity. It is installed and runs on a Linux cluster and can be operated through a web-browser or from the command line. The main binaries in FieldScreen give you access to ligand alignment and scoring, conformation hunting and file conversion (including 2D to 3D transformations). FieldScreen also comes with our own pattern recognition language enabling complex cheminformatics tasks to be easily scripted.

FieldAlign gives you a detailed understanding of the observed activity, ADME and physicochemical properties of your molecules, and provides you with knowledge you can use to fine-tune specific properties into your leads.

FieldAlign is a powerful design and 3D Structure Activity Relationship (SAR) tool for Computational and Medicinal Chemists that shows where active compounds are similar and how they differ. Given the 3D structure of an active molecule and a series of 2D compounds (pasted or imported from your favorite drawing package), FieldAlign will compare the molecules’ Fields to generate the best 3D alignment for your compounds.

The FieldAlign command line has been incorporated into Pipeline Pilot and Discovery Studio protocols and a KNIME node.

XedeX is a conformation explorer that uses our unique XED force field. It is optimised to produce a small number of diverse, energy minimized ligand conformations. The performance of XedeX is exceptional, reproducing the ligand bioactive conformation in 100 conformations in the majority of drug-like ligands.

XedeX has been incorporated into Pipeline Pilot and Discovery Studio protocols and a KNIME node.

The unique XED force field lies at the heart of Cresset’s technology. The use of off-atom charges enables an improved description of intermolecular interactions and molecular fields. XedMin enables ligand minimization with the XED force field.

XedMin has been incorporated into Pipeline Pilot and Discovery Studio protocols and a KNIME node.