ACD/ChemFolder
Database Management Software for Chemical Structures,
Chemical Properties, Experimental Data, and Reaction Mapping of
Biotransformations, Fragmentations, Degradations, and More
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Built on the superior chemical drawing capabilities of ACD/ChemSketch and the flexible database interface of ACD/Labs databasing products, the ACD/ChemFolder software provides users with the ability to create and manage databases with thousands of chemical structures, reactions, and reports in a system that lets users compare databases, predict chemical properties, group and analyze data using advanced graphics, and much more. It is used to bring together, interconnect, and visualize large varieties of chemical data in a harmonious way to build far-reaching chemical databases.
ACD/Labs' expertise in creating chemically intelligent algorithms has yielded in-depth support for some of the most complex reaction schemes and variety of chemical information types.
Do you deal with complex multi-step reactions? Reaction mapping tools in ACD/ChemFolder allow researchers to follow the atom-to-atom correspondence in multi-step reactions, process, and links structure(s) or reaction(s), and permits facile management and retrieval of relevant reaction details. The inclusion of chemical structures automatically or optionally prompts the program to derive and update chemical properties with each new reactant or product added such as Molecular Formula, Formula Weight, Molar Refractivity, etc. Additional data can also be imported directly from standard reaction data interchange formats (e.g. SDfiles, RDfiles, rxnfiles) or entered using customized data entry forms designed to facilitate and accelerate data entry. The same form can be used by all users in the organization. A Reaction Data Table View mode calculates and presents stoichiometric data intuitively in an interactive interface that automatically calculates the name, density, concentration, and components quantity (mass, moles, and volume). This makes ACD/ChemFolder an indispensable tool for synthetic work or for maintaining large chemical synthesis libraries.
Do you want to visualize sets of interconnected chemical relationships? Scientists can easily build biotransformation pathway diagrams in ChemFolder where observed metabolites are visually linked and where measured properties such as toxicology values and metabolism yields can be readily incorporated and managed. Map components such as parent/reactant and metabolite/product/degradant structures can be represented fully with stereoisomeric, isotopic labeling, and other chemical structure descriptors. As components are added to the map, associated structure parameters and properties are automatically generated. Similar maps can be created in the context of degradants and mass fragmentation studies. (Click here for more details on mapping features).
Do you need a database that allows you to deal more efficiently with work in progress? Metabolic map can incorporate incompletely characterized metabolites that are ambiguously described through a Markush structure (i.e., a generic structure representation where a substituent's location is not fully known yet). The substituent in the Markush representation can even be represented cryptically as a mass or by an empirical formula. And yet - even in the context of full biotransformation map stored in ACD/ChemFolder - a researcher can still find a match for a metabolite in mass substituted Markush form by searching according to a molecular weight, monoisotopic mass, substructure search, or even through a fully characterized structure that falls within the allowed Markush parameters. This ability to capture and leverage chemical data from work in progress is well adapted to the demands of real world research.
Do you wish to reduce the time spent searching for data to mere seconds? ACD/ChemFolder contains a flexible search system with an extensive range of both basic and advanced search capabilities for retrieving records by numerous properties and structural attributes, including substructure, structure similarity, stereoisomers, subreactions, and several others. Multiple databases can be searched simultaneously. (Click here for more details on searching).
Do you wish to find and analyze trends and grouping related results in the database? These operations are made simpler through the ACD/ChemFolder graphing tools. View advanced graphical presentation of data from your database, and conduct simple
regression analysis (Click here for more details on graphing capabilities).
Do you want to visually inspect the chemical structure of a compound instead of its ID or systematic name? ACD/ChemCoder, now part of ACD/ChemFolder, can read 2D barcodes to reveal coded chemical structures and data on your desktop, PDA, or scanning device.
For more product details, please refer to the navigation menu at the left side bar.
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