CHEMINFORMATICS

ChemBioDraw 14.0

20 June 2014

Adept Scientific

Adept Scientific has announced that PerkinElmer has released a new version of its desktop applications for chemical structure drawing and analysis, 3D molecular modelling and visualisation, and database search and management. ChemBioDraw version 14.0 delivers integration with the CAS SciFinder database; increased compatibility with third-party applications and a gel electrophoresis plate tool among its key features.

With new ChemBioDraw Ultra version 14.0 software, users can search the SciFinder database from within the ChemDraw interface. Simply open or draw a structure or a partial or complete reaction, select the components, then click to see the results in SciFinder, immediately – with no cutting and pasting to do. This feature brings built-in chemical intelligence to the user's searches.

To help users interact with third-party applications, ChemBioDraw 14.0 has two new ‘copy to clipboard’ commands, for molfile and CDXML. This allows users to exchange structural information with other applications that can use these file formats. All the components of the ChemBioDraw 14.0 can now generate v2000 and v3000 molfiles, so users can work with an even greater range of structural descriptors.

ChemBioDraw 14.0 includes a biopolymer toolbar with disulphide and lactam bridges, beta and D-amino acids, DNA, RNA, protecting groups and linkers. Users can paste peptide, DNA and RNA sequences and have them interpreted chemically with sequence wrapping and shaping.

Calculators for pKa, LogP and LogS enable scientists to explore important bio-availability properties such as acid dissociation, distribution and aqueous solubility for putative compounds. (The pKa and LogS calculators are only available with the Windows version of ChemBioDraw 14.0.)

For those who don't need biology tools, the ChemDraw Pro 14 Suite offers drawing tools, and properties' prediction. Although it doesn't support the one-click SciFinder search facility, it has extensive online database querying capabilities. It also includes the gel electrophoresis plate tool.

ChemDraw Standard 14.0 includes all the tools needed to draw publication-ready chemical structures and reactions. Its additional features include structure clean-up and the ability to expand and contract labels. For those needing to explore the structure and properties of large chemical and biological models, ChemBio3D Ultra 14.0 (which includes ChemDraw Pro 14.0) brings workstation-quality molecular graphics and rigorous computational methods to the desktop. It features a Structure Browser to view sets of small structures and their properties for analysis and comparison. This latest version allows users to set up AutoDock runs to dock flexible ligands into receptors of known 3D shape and compare the goodness of fit; and to set up CONFLEX runs to quickly explore conformational space and identify minimum energy conformations for small and large molecules.

Organisations with a current site licence to ChemBioOffice Ultra 14.0 will be entitled, at no extra charge, to use an enterprise-deployable version of the ChemDraw for iPad mobile application ‘CDSL’ that can be made available, to add the benefits of mobile access to key ChemDraw functionality for drawing and sharing structures and reactions.

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