Advanced Chemistry Development

Advanced Chemistry Development Inc. (ACD/Labs)

Type	Private
Industry	Life Sciences, Chemistry Software
Founded	1994
Headquarters	Toronto, Ontario, Canada Toronto, ON, Canada
Area served	Global
Products	Chemical structure drawing, Nomenclature, Analytical Data Processing and Management, Computer Assisted Structure Elucidation, Physicochemical Property Prediction
Website	www.acdlabs.com

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

Contents 1 Areas of expertise 2 Products 3 Partnerships 4 See also 5 References 6 External links

Areas of expertise

ACD/Labs’ expertise 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. 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.

Products

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.
• 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.

Partnerships

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

See also

• International Union of Pure and Applied Chemistry
• Computer-Assisted Drug Design
• QSAR
• Structural Elucidation
• Scientific Data Management System
• Analytical Chemistry
• Instrumental chemistry

References

1. ^ G.A. Eller: “Improving the Quality of Published Chemical Names with Nomenclature Software” Molecules 2006, 11, 915-928 http://www.mdpi.org/molecules/papers/11110915.pdf
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 http://onlinelibrary.wiley.com/doi/10.1002/jps.21405/abstract
4. ^ 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
5. ^ 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
6. ^ “ACD/Labs and Pharma Algorithms Join Forces to Strengthen In Silico Screening and Prediction” http://www.acdlabs.com/company/media/pr/2009_02_pa.php

External links

• ACD/Labs official site
• Comparison of pKa prediction accuracy among 9 in silico predictors.
• ACD/Chemsketch Download Page
• ACD/NMR Processor Academic Edition Download Page