Advanced Chemistry Development

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Advanced Chemistry Development Inc. (ACD/Labs)
Type Private
Industry Life Sciences, Chemistry Software
Founded 1994

Toronto, ON, Canada

Toronto, Ontario, Canada
Area served Global
Products Chemical structure drawing, Nomenclature, Analytical Data Processing and Management, Computer Assisted Structure Elucidation, Physicochemical Property Prediction

Advanced Chemistry Development, Inc., (ACD/Labs) develops desktop and enterprise software solutions for chemical, biochemical, and pharmaceutical research and development.

Areas of expertise[edit]

ACD/Labs’ expertise[citation needed] lies in multi-technique, multi-vendor processing, analysis, prediction and knowledge management of results from spectroscopic, chromatographic and related techniques for instrumental analysis of chemical substances. Integration of analytical data with chemical structures helps capture, extract, retain, and leverage valuable research knowledge. ACD/Labs is also known for their pKa, LogD, other physicochemical, as well as ADMET property prediction, and chemical nomenclature generation software.[1] In the realm of analytical and separation sciences, ACD/Labs creates tools capable of providing structure verification, or insights for chemical structure interpretation and elucidation from experimental data.[citation needed] In silico prediction of molecular physical properties and ADMET characteristics, provided by ACD/Labs’ prediction suites, serves as a basis for chemical and pharmaceutical product screening, discovery and development.[citation needed]


Free to academic institutions and students
  • ACD/ChemSketch - Chemical structure drawing software
  • ACD/NMR Processor Academic Edition
Commercial software
  • 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.
  • Analytical Data Handling Software Multi-vendor, multi-technique analytical data interpretation software. Nuclear Magnetic Resonance products include 1H, 13C, 15N, 19F, and 31P spectra prediction and processing, databasing, and advanced computer-assisted structure elucidation.[2] Mass Spectrometry modules allow for advanced data processing and interpretation of LC/MS and GC/MS data. Chromatography products assist user in quickly developing better separation methods. Ultraviolet, Infrared, and Raman data handling solutions are also offered.
Mass Spectrometry Software - The basic programs include xC/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 - The NMR software allows the analyst to fully process 1D and 2D NMR data, a very neat function is the simultaneous processing of 1D and 2D NMR spectra, allowing really fast interpretation. 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.
  • Analytical and Chemical Knowledge Management – Automated interpretation, and unified storage of R&D data.
  • Physicochemical & ADMET Prediction - Proprietary computational algorithms predicts physiochemical (pKa, logD, Solubility)) ADME, (Blood-Brain Barrier[3] CYP 450 Regioselectivity[4]), and Toxicity (Genotoxicity, hERG Inhibition[5]) properties based on the chemical structure. Structure optimization module enables property-based structure design.


In 2009, ACD/Labs merged with Pharma Algorithms.[6]

See also[edit]


  1. ^ G.A. Eller: “Improving the Quality of Published Chemical Names with Nomenclature Software” Molecules 2006, 11, 915-928
  2. ^ M.E. Elyashberg, A.J. Williams, and G.E. Martin. Computer-Assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. Review article. Progress in NMR Spectroscopy (2007) [1]
  3. ^ Kiril Lanevskij et al.: “Ionization-specific prediction of blood–brain permeability” Journal of Pharmaceutical Sciences, Volume 98, Issue 1, pages 122–134, January 2009
  4. ^ Pranas Japertas et al.: ”Trainable In-Silico Screening Filter for Various Human Cytochrome P450 Isoforms Inhibition Liability”
  5. ^ Andrius Sazonovas et al.:“GALAS Modeling Methodology Applications in the Prediction of Drug Safety Related Properties”
  6. ^ “ACD/Labs and Pharma Algorithms Join Forces to Strengthen In silico Screening and Prediction”
  • Comparison of pKa prediction accuracy among 9 in silico predictors.