Product News: ACD/Labs to Present In silico ADMET Software, Free NMR Software and Building SORD at ACS 2010

16 Aug 2010

Visit ACD/Labs at booth 641 in the exhibition hall to learn more about your compounds sooner with In silico CYP450 Prediction Models. The CYP450 Regioselectivity module is capable of predicting sites of metabolic activity for almost any compound. Students and professors can also receive a free copy of ACD/NMR Processor Academic Edition. ACD/Labs will also be presenting three posters.

Unforseen CYP450 interactions can be the difference between toxic levels of substrate to build in the human organism. ACD/ADME Suite now features a P450 Regioselectivity module that can alert researchers to potential problems early in the discovery process, when little or no experimental information is available. Predict regioselectivty for 5 major human liver microsomes— CYP3A4, CYP2D6, CYP2C9, CYP2C19, and CYP1A2, with color coded visualization of the results, and a reliability index to gauge the quality of the prediction.

NMR Processing Freeware
ACD/NMR Processor Academic Edition is the ideal solution for students, educators and academic labs needing routine and advanced functionality for processing 1D and 2D NMR data. Import data from any instrument quickly and efficiently, and process it on any computer, freeing up valuable time at the instrument.

Carry out basic spectral manipulations, attach chemical structures and assign correlations, handle spectral series, add or subtract spectra, and much more.

ACD/NMR Predictors
Accurate predictions for 1H, 13C, 15N, 19F, and 31P—in 1D spectra, and 1H, 13C and 15N for 2D spectrum prediction. With the simple input of a chemical structure, you can predict NMR spectra in seconds. All predictors use both HOSE code and neural net algorithms to provide the most accurate chemical shifts in the prediction of spectra also taking into account stereochemistry.

Use the predictors to
* Ease interpretation of spectra for non-routine experiments and complex structures
* Quickly verify and auto assign experimental spectra to a chemical structure
* Visualize and compare predicted and experimental spectra on the same screen

Capturing Lost Chemistry: The SORD Project
The nature of chemistry requires accurate records for future reference and repetition. Paradoxically, a staggering amount of this painstaking collected data remains hidden behind walls of secrecy and security. The goal of the Selected Organic Reactions Database (SORD) project ( is to provide medicinal and synthetic chemists with easy access to new, reliable, and relevant chemical information by converting inaccessible but validated chemical information contained in academic theses and dissertations world-wide into a state-of-the art machine readable format.

SORD chose ACD/ChemFolder as the platform on which to construct their database, and ACD/Web Librarian as a means of providing flexible, web-based access to the data in the database. ChemFolder is structure and reaction databasing software that allows users to store all of the information associated with chemical reactions, including experimental conditions, chemical properties, annotations, and more. Web Librarian is an easy to use web client that allows secure access and full searchability of ChemFolder databases.

SORD provides free access to its database for academic researchers who make their information available to SORD.

Poster Sessions
ACD/Labs is proud to be present these posters in the theme of ‘Chemistry for Preventing & Combating Disease’:

Trainable QSAR model of Plasma Protein Binding and its Application for Predicting Volume of Distribution
Abstract Number: 402
Presentation Time: Wednesday, August 25th, 7:00 PM – 9:00 PM

Approach to Quick Lead Optimization Including Physicochemical and ADME Profiling
Abstract Number: 403
Presentation Time: Wednesday, August 25th, 7:00 PM – 9:00 PM

Trainable In-silico Screening Filter for Various Human Cytochrome P450 Isoforms Inhibition Liability
Abstract Number: 450
Presentation Time: Wednesday, August 25th, 7:00 PM – 9:00 PM