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ACD/Labs Component Collection for Accelrys Pipeline Pilot™

An example pipeline using ACD/Labs' prediction components
An example pipeline using ACD/Labs' analytical component collection

An example pipeline using ACD/Labs' prediction components

An example pipeline using ACD/Labs' analytical component collection

ACD/Labs' Prediction Components

If you already own Pipeline Pilot and ACD/Labs batch products for ACD/Percepta (previously PhysChem Suite, ADME Suite, and/or Tox Suite) or ACD/Name all you need to integrate your software tools is an integration component that can be obtained from ACD/Labs. Then, based on calculation options specified prior to execution of the protocol, you can apply our algorithms in your workflows and make your software work harder for you.

ACD/Name generates accurate systematic names for almost any organic structure in accordance with IUPAC and CAS rules, and generates structures from systematic names, SMILES, and InChI™ (and vice versa).

ACD/Labs Percepta Profilers and ACD/Labs Percepta Predictors calculates properties such as boiling point, logP, logD (at a given pH or pH range), pKa, sigma, and aqueous solubility (at a given pH or pH range).

ACD/Labs Percepta Predictors and ACD/Drug Profiler—the various modules in these software programs predict ADME parameters such as passive absorption, bioavailability, interactions with CYP450 enzymes, blood brain barrier permeation; along with various toxicity endpoints such as hERG inhibition, genotoxicity, endocrine system disruption, and much more from structure.

How has it been applied?

Implementation of this integration at Boehringer Ingelheim (Canada), Ltd., moves molecules from different sources for calculation of physicochemical property data using ACD/PhysChem Suite algorithms within Pipeline Pilot. Results are then pushed into other programs for further analysis where necessary. All of this occurs in an automated fashion, providing chemists with one simple tool to analyze and prioritize molecules based on various properties and parameters.

ACD/Labs' Analytical Component Collection

The analytical component collection (ACC) integrates ACD/Labs' advanced algorithms for analytical data handling (including import, processing, and interpretation) into the Pipeline Pilot environment. It also offers the ability for users to build an analytical knowledgebase of spectra, chromatograms, and metadata for NMR, MS, LC/MS, IR, UV, other optical, and hyphenated instrumental techniques. ACD/Labs' long-standing collaborations with most major instrument vendors allow us to provide wide-ranging file format support irrespective of vendor and technique. Further, this collection will allow you to make our expertise in areas such as automated structure verification available more widely within your organization using technology already at your fingertips.

To take advantage of these powerful integrations in your research, please contact us.

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