Advanced Chemistry Development

Advanced Chemistry Development Inc. (ACD/Labs)
Type	Private
Industry	Life Sciences, Chemistry Software
Founded	1994
Headquarters	Toronto, ON, Canada, Toronto, Ontario, Canada
Area served	Global
Products	Integrated Chemical and Analytical Knowledge Management, Analytical Data Handling, Molecular Property Prediction & modelling, Computer Assisted Structure Elucidation, Chemical structure drawing, Chemical Nomenclature.
Website	www.acdlabs.com

Advanced Chemistry Development, Inc., (ACD/Labs) specializes in software for small molecule chemistry R&D. ACD/Labs provides enterprise solutions for analytical data handling and knowledge management; molecular property modelling and property-based design.

Location

The company is headquartered in Toronto, Ontario, Canada with direct sales offices in the UK, Germany, France, China, and India. The distribution channel extends throughout Europe to Australia, S. America, and Africa.

History

ACD/Labs was founded in 1994 as a private company. The intention was to monetize the experience of an international team of scientists specializing in quantitative structure-property relationships, such as NMR spectra and various physic-chemical properties, such as pKa, logP, logD, boiling point, vapor pressure. Early on the development focused on predictors, chemical drawing and chemical naming. But by 1997 the scope expanded to also include chromatography, processing of optical and mass spectra and databasing.

Pharma Algorithms was established in 2001. Its team focused solely on quantitative property prediction, but employed wider array of methods and applied them not only to physic-chemical properties, but also to such areas as ADME, toxicity, reactivity.

In 2009 the companies merged under the name ACD/Labs. This allowed to combine ACD's expertise at spectra processing and some of its more tried-and-true prediction algorithms with Pharma's expertise at building user-friendly GUI and predicting biochemical properties as well as their more flexible prediction engine. The merger marked a shift from "shrink-wrap software" oriented on individual research specialists toward comprehensive solutions that would integrate ACD products into an infrastructure of a client company.

Customers

ACD/Labs solutions are used by a variety of industries including pharma/biotech, fine chemicals, consumer goods, agrochemicals, petrochemicals, food and beverage, academic institutions, and government organizations.

Products

ACD/Spectrus Platform - a chemically intelligent software platform that provides a uniform environment for multi-vendor, multi-technique analytical data processing, analysis, interpretation and knowledge management. Applications support NMR, hyphenated MS, Chromatography, Raman, IR, thermal analysis (TGA, DSC), and other major analytical techniques. Solutions can be configured to provide full automation options and integration with existing systems (ELN, LIMS, archive, registries, ERPs) is possible.

ACD/Percepta Platform - provides prediction and modelling of physicochemical (pKa, logD, Solubility), ADME (Blood-Brain Barrier^[1] CYP 450 Regioselectivity^[2])and toxicity (Genotoxicity, hERG Inhibition^[3]) endpoints; and the capability to design or modify structures to attain a desired property profile. Proprietary computational algorithms predicts physiochemical.

Mass Spectrometry Software - the basic application (ACD/Spectrus Processor) includes LC/MS processing and fragment/spectrum assignment. Modules to predict fragmentation pathways, targeted and non-targeted deconvolution, and identification of compounds by spectral comparison are available.

NMR Software - offers simultaneous processing of 1D and 2D NMR data. Structures can be embedded in the spectrum and fully assigned to chemical shifts. Multiplet analysis is done in the background during processing.
NMR spectrum prediction is available for ¹H, ¹³C, ¹⁹F, ¹⁵N, ³¹P, and H,H; H,C as well as H,N correlations.

Chromatographic Method Development and Optimization - a variety of applications offer: method development with full instrument control for Waters Empower and Agilent ChemStation; modelling and optimization of LC and GC methods; prediction of chromatograms and retention time; and databasing of separations.

Optical - processing, interpretation and databasing of Raman, IR and other optical techniques. A clustering tool is also available.

ACD/Structure Elucidator - Computer Assisted Structure Elucidation (CASE) software that uses NMR and MS data to suggest all possible chemical structures that fit given data and takes into account structure suggestions.^[4]

ACD/Name - Nomenclature package capable of producing systematic, multi-lingual IUPAC names, as well as names based on other popular conventions (CAS, SMILES, InChI), based on chemical structure.

ACD/ChemSketch - chemical drawing tool (freeware available to academic institutions)

Retired products

With the shift to new software platforms a number of old programs are being phased out as their functionality is integrated into Spectrus or Percepta.

ACD/SpecMan - now part of Spectrus platform, as ACD/Spectrus Processor or various "workbooks".

ACD/1D NMR Manager - now part of Spectrus Processor or NMR Workbook Suite.

ACD/2D NMR Manager - now part of Spectrus Processor or NMR Workbook Suite.

ACD/MS Manager - now part of Spectrus Processor or MS Workbook Suite.

ACD/Chrom Manager - now part of Spectrus Processor or Chrom Workbook.

ACD/Curve Manager, ACD/UV-IR Manager - now part of Spectrus Processor or ChemAnalytical Workbook.

ACD/Curve Workbook, ACD/Optical Workbook - now part of ChemAnalytical Workbook.

ACD/pKa, ACD/LogP, ACD/LogD, ACD/Sigma - now part of Percepta.

ADME Boxes, Tox Boxes - now part of Percepta.

ACD/ChemFolder, ACD/SpecDB - now part of Spectrus platform, as ACD/Spectrus DB.

References

↑ Kiril Lanevskij et al.: “Ionization-specific prediction of blood–brain permeability” Journal of Pharmaceutical Sciences, Volume 98, Issue 1, pages 122–134, January 2009 http://onlinelibrary.wiley.com/doi/10.1002/jps.21405/abstract
↑ Pranas Japertas et al.: ”Trainable In-Silico Screening Filter for Various Human Cytochrome P450 Isoforms Inhibition Liability” http://www.acdlabs.com/download/publ/2010/qsar10_cyp.pdf
↑ Andrius Sazonovas et al.:“GALAS Modeling Methodology Applications in the Prediction of Drug Safety Related Properties” http://www.acdlabs.com/download/publ/2009/issx09_galas.pdf
↑ Elyashberg, M.E. (2008). "Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation". Progress in Nuclear Magnetic Resonance Spectroscopy. 53: 1–104. doi:10.1016/j.pnmrs.2007.04.003.

Comparison of pKa prediction accuracy among 9 in silico predictors.

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[1] Kiril Lanevskij et al.: “Ionization-specific prediction of blood–brain permeability” Journal of Pharmaceutical Sciences, Volume 98, Issue 1, pages 122–134, January 2009 http://onlinelibrary.wiley.com/doi/10.1002/jps.21405/abstract

[2] Pranas Japertas et al.: ”Trainable In-Silico Screening Filter for Various Human Cytochrome P450 Isoforms Inhibition Liability” http://www.acdlabs.com/download/publ/2010/qsar10_cyp.pdf

[3] Andrius Sazonovas et al.:“GALAS Modeling Methodology Applications in the Prediction of Drug Safety Related Properties” http://www.acdlabs.com/download/publ/2009/issx09_galas.pdf

[4] Elyashberg, M.E. (2008). "Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation". Progress in Nuclear Magnetic Resonance Spectroscopy. 53: 1–104. doi:10.1016/j.pnmrs.2007.04.003.