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ACD/Labs Releases New Software Features to Support Chemical and Pharmaceutical R&D
Sep 23, 2020
ACD/Labs
Press Release
ACD/Labs announces its annual updates across its Spectrus and Percepta platform applications with the release of Version 2020.
Read more


ACD/Labs Releases v2019 Software Updates to its Spectrus and Percepta Platform Applications
Sep 18, 2019
ACD/Labs
Press Release
Software enhancements offer a complete application for CMC decision support, improvements for analytical data processing and analysis, and a move to 64-bit architecture.
ACD/Labs Releases v2019 Software Updates to its Spectrus and Percepta Platform Applications


ACD/Labs: Empowering Data-driven Decisions
Jun 26, 2019
ACD/Labs
Article
This guide to informatics and data integrity published by the European Pharmaceutical Review highlights ACD/Labs software solutions including our Spectrus and Percepta platforms, and new solutions Luminata and Katalysts D2D.
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ACD/Labs Announces Technology Modernization of its Molecular Property Calculators
May 08, 2019
ACD/Labs
Press Release
New web-based technology facilitates ease of deployment and support for IT while continuing to deliver ACD/Labs' industry leading physicochemical, ADME, and toxicity calculators to scientists.
ACD/Labs Announces Technology Modernization of its Molecular Property Calculators


The Importance of Training Predictors
May 07, 2019
Sanjivanjit K. Bhal
AppNote
This application note discusses the importance of using the machine learning (model training) capabilities of predictive models to improve accuracy.
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ACD/Labs® Releases Updates to its Foundational Spectrus® and Percepta® Platforms
Oct 24, 2018
ACD/Labs
Press Release
The release of ACD/Labs' v2018.1 software includes major enhancements to its analytical knowledge management solutions for pharmaceutical development, MS and NMR dereplication workflows, and chromatography offerings.
ACD/Labs® Releases Updates to its Foundational Spectrus® and Percepta® Platforms


Royal Society of Chemistry Renews Partnership with ACD/Labs to Continue Providing Industry-Leading Data to Worldwide Research Community
Jul 26, 2018
ACD/Labs
Press Release
ACD/Labs algorithms will continue to equip ChemSpider with physicochemical property values and chemical nomenclature following ten year milestone.
Royal Society of Chemistry Renews Partnership with ACD/Labs to Continue Providing Industry-Leading Data to Worldwide Research Community


Evaluating Physicochemical Model Predictions Using a Web-Based Percepta Client
Jun 14, 2018
D. Stanton (Procter & Gamble)
Webinar
Procter & Gamble employs the Percepta platform to replace physicochemical property values derived from physical laboratory experiments, with in silico predictions. Read how Percepta helps chemists and formulators work more efficiently, and assists in decision-making.
Watch on Demand


A Web-Based Informatics Platform for PhysChem/ADME/Tox Property Predictions
May 27, 2018
A. Sazonovas, K. Lanevskij, R. Didziapetris
Poster
Percepta Portal is a scalable web application that may be easily integrated into your in-house environment. It offers the power of parallel computing, and effortless maintenance and deployment.
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Relative toxicological ranking of eight polybrominated diphenyl ether congeners using cytotoxicity, chemical properties and exposure data
Feb 26, 2017
S. Tait, M. Perugini, C. La Rocca
Article
Third-Party Reference
ACD/Labs Percepta Platform software was used in the studies behind this article. Read more about their findings.
Food and Chemical Toxicology. 108 (Part A): 74–84, 2017


Determination of acid dissociation constants (pKa) of cephalosporin antibiotics: Computational and experimental approaches
Nov 18, 2016
A.R. Ribeiro, T.C. Schmidt
Article
Third-Party Reference
Comparison of experimental and published pKa values for 88 cephalosporin antibiotics with ACD/pKa and other prediction software.
Chemosphere. 169:524–533.


A simple approach to multifunctionalized N1-alkylated 7-amino-6-azaoxindole derivatives using their in situ stabilized tautomer form
Oct 13, 2016
N.T. Tzvetkov, B. Neumann, H. Stammler, L. Antonov
Article
Third-Party Reference
An article by N. Tzvetkov et al. published in Tetrahedron, 2016, that references ACD/LogP.
Tetrahedron, 72(41): 6455-66, 2016.


ACD/Labs Announces Updates to its Informatics Software
Oct 12, 2016
ACD/Labs
Press Release
V2016.1 of ACD/Spectrus and Percepta delivers improved knowledge sharing and data-driven decision support for R&D organizations.
ACD/Labs Announces Release of Updated Software


ACD/Portal Technology - Bringing ACD/Labs' Percepta Capabilities to a New Level
Sep 05, 2016
A. Sazonovas, K. Lanevskij
Poster
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Physicochemical Classification Analysis of HERG Inhibitor Specificity
Sep 05, 2016
R. Didziapetris, K. Lanevskij
Poster
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Retention modelling in hydrophilic interaction chromatography (HILIC)
Jun 23, 2016
P. Petersson, M. Euerby, K. Kassam, A. Van Wyk, S. Bhal, and I. Oshchepkova
Poster

Hydrophilic Interaction Chromatography (HILIC) has seen an exponential growth in use as a complimentary separation technique to Reversed-Phase Chromatography (RPC) in recent decades. HILIC may show improved retention of polar molecules such as drug compounds and their metabolites and increased sensitivity when using electrospray ionization mass spectrometry (ESI-MS) due to the volatile nature of the acetonitrile enriched eluent relative to RPC. Sample preparation is also greatly simplified in bioanalysis where the acetonitrile enriched supernatant from protein precipitations can be directly injected onto the HILIC column without any need for evaporation and reconstitution.

HILIC uses hydrophilic stationary phase with reversed phase type eluents. The separation mode of HILIC is more complicated than RPC due to a multi-retention mechanism that may contribute to the overall retention of analytes. The aim of this work was to gain a better understanding of the retention behaviour of: a range of acidic, basic, quaternary ammonium salts; and polar neutral analytes on acidic, basic and neutral stationary phases as a function of a range of HILIC operating parameters such as MeCN content, buffer concentration, pH, and temperature.

A number of both pre-existing and newly developed HILIC retention models were assessed for their ability to predict retention as a function of the HILIC operating parameters using a commercially available retention modelling program (ACD/LC Simulator).

The applicability of these models has been shown in both two dimensional isocratic and one dimensional gradient separations for a wide range of analytes with varying physicochemical properties for each of the three stationary phases investigated. The accuracy of prediction for both retention time and peak width accuracy was observed to be comparable to standard RPC retention modelling, but unfortunately it was discovered that gradient modelling could not be used to predict HILIC isocratic conditions or vice versa. A statistical approach was followed to produce a relative ranking of the importance of HILIC operating parameters on the selectivity and retention of the models. The ranking observed was as follows: the nature of the stationary phase > mobile phase pH (i.e., pH 3-6 mainly effecting the ionization of the analyte) > buffer concentration = organic content > temperature. An understanding of these relative importances should prove valuable to chromatographers in the rational design of robust HILIC method development strategies.

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A New Approach to the Automated Identification of Metabolites in Multi-Vendor Datasets
Mar 09, 2016
R. Lee, V. Lashin, A. Paramonov, A. Sakharov
Poster
For scientists involved in the study of drug metabolism the challenge of accurately and rapidly identifying metabolites is met using a variety of LC/MS techniques and software packages. While most instruments vendors offer software to assist in the identification of metabolites, they are a hindrance in a multi-vendor laboratory, where they lack the flexibility and customization required. Most users have to then resort to purchasing additional software and typically use Microsoft Excel to complete their workflow.
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University of Lyon Researchers Leverage ACD/Labs' Percepta in Search of Green Rocket Fuel
Jan 12, 2016
ACD/Labs
Press Release
ACD/Labs, a Toronto-based chemistry software company, today announced that for the past three years professor Raphael Terreux of the University of Lyon has relied on the Percepta Platform for a collaborative research project investigating new, environmentally friendly high energy materials. Since leveraging the full suite of Percepta toxicity and ADME predictors, professor Terreux's team has been able to uncover new findings about the application of chemicals used in rocket propellants and explosives. In doing so, the research program hopes to identify a more ecological approach to these harmful materials.
University of Lyon Researchers Leverage ACD/Labs Percepta in Search of Green Rocket Fuel - January 2015


ACD/Labs Announces Release of Updated Software
Jan 29, 2015
ACD/Labs
Press Release
ACD/Labs, a leading cheminformatics company, today announced the release of their Version 2015 software. Version 2015 builds upon the capabilities of the Spectrus and Percepta platforms. Since their market introduction in 2012, and based on the 20 years of ACD/Labs expertise in the chemistry software market, these two platforms enable organizations to extract results and decisions from data more efficiently, and share knowledge more effectively.
ACD/Labs Announces Release of Updated Software - Jan 2015