If you have an ACS member number, please enter it here so we can link this account to your membership. (optional)

ACS values your privacy. By submitting your information, you are gaining access to C&EN and subscribing to our weekly newsletter. We use the information you provide to make your reading experience better, and we will never sell your data to third party members.


Physical Chemistry

Digital Briefs

New software and websites for the chemical enterprise

by Noah U. Shussett
November 19, 2007 | A version of this story appeared in Volume 85, Issue 47

NoteBookMaker trades paper for electronic lab notebooks




NoteBookMaker is a virtual electronic laboratory notebook, a database software program, that is available in single-user and network (online) versions. The software replaces traditional paper notebooks and even provides a virtual librarian for notebook administration. The product offers standard database manipulation such as searching, printing, e-mailing, and importing and exporting, as well as MS Office and Adobe Acrobat integration. FileMaker Pro, a popular database program, is its design program. NoteBookMaker is Mac and PC compatible. Undergraduate ACS members can write to and ask for a free single-user version. NoteBookMaker,


pCEL-X is software for simulation and refinement of permeability data from Caco-2, a drug transport model, and parallel artificial membrane permeability (PAMPA) determinations. The software uses nonlinear regression to tease out passive, paracellular, carrier-mediated, active-uptake, and efflux effects from pH-dependent data. It predicts permeability coefficients from a comprehensive internal database of Caco-2 and PAMPA measurements, Abraham descriptors, and structural information. The software is PC-based and is compatible with Windows. pION,

(1) STN AnaVist v2.0 is an update of v1.1 with more data available for manipulation. The software works with STN (the online database service providing global access to published research, journal literature, patents, structures, sequences, properties, and other data) and CAplus (a database of more than 27 million patent and journal article references in hundreds of subject areas). This version includes the Derwent World Patents Index, a comprehensive database of more than 33 million patent documents. The product upgrades include new clustering fields, new bar-chart capabilities, over eight highlighting features to compare multiple data sets, and new 2-D displays. STN AnaVist v2.0 runs on Windows 2000 (SP3 or higher) and Windows XP. Chemical Abstracts Service,

ECCE (Extensible Computational Chemistry Environment) is application software that enables scientists to efficiently set up calculations and store, retrieve, and analyze the data produced by computational chemistry studies. The product provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework. Among its features are support for building molecular models, a graphical user interface to a broad range of electronic structure theory types and for basis set selection, and remote submission of calculations to UNIX and Linux workstations. ECCE runs on Linux, Sun, and SGI workstations. It is written in C++ using the X Window System Motif user-interface tool kit and OpenGL graphics. ECCE,

(2) Conflex v5.2 searches the conformational space of a flexible molecule to find every optimal structure of chemically significant conformers. It contains features such as a conformation space search algorithm and a variable search limit. Conflex calculation results can be output in a variety of formats and can be used in applications for ab initio calculations or visualization applications. The product computes optimum geometry, conformations, and potential energy lists. New in v5.2, Conflex can calculate the energy using the generalized Born solvent model. Users can add the quasi-interaction effect to the force field. Users can also include additional constraints to specify the structural information. The software runs on Mac OS X 10.2 and higher, Red Hat Linux 7.1 and higher, and Windows XP. Conflex,

Noah U. Shussett writes Digital Briefs. Information about new or revised electronic products can be sent to



This article has been sent to the following recipient:

Chemistry matters. Join us to get the news you need.