CDS News - ACD/Labs I-Lab   [updated 30 Apr 2012]

ACD/Labs Online (I-Lab) is an Internet-based service that allows you to get instant access to spectroscopy information, compound name generation and property prediction programs.

The Modules currently include: 1H, 13C, 15N, 19F, 31P NMR databases, LogP, pKa and Solubility Databases and Naming facilities.

Version 2.0 is now available and contains ADME and Toxicity modules

See details below:

Item added 30/04/12

There is a new version of I-Lab available.

I-Lab 2.0 allows much improved searching, prediction and display for the existing NMR, Phys Chem and Naming modules. For example, LogP calculations will show a molecule where lipophilic parts are highlighted in green, hydrophobic groups in red and the intensity of the colour indicates the predicted degree of lipophilicity or hydrophobicity of an atom or a substructure.

In addition, two new modules have been added for a trial period:

ACD/ADME Suite A collection of software modules that provide predictions relating to the pharmacokinetic profiling of compounds, specifically their Absorption, Distribution, Metabolism, and Excretion properties.

ACD/Tox Suite A collection of modules that predict probabilities for basic toxicity endpoints and includes such things as Acute Toxicity, Aquatic Toxicity and Eye/Skin Irritation.

ChemSketch and original I-Lab system

Please note that ChemSketch and the older I-lab systems do not access the new modules. Both versions of the I-Lab browser system are available via Access Data link.

Item added 31/10/11

There is a new facility to test your Chemsketch installation

You can download the Client from the CDS via from the CDS. To download simply follow the links from the "Download" item on the top Pulldown Menu on all CDS web pages.

Some users may have obtained the Client already directly via the ACD/Labs site or have it available via a local installation. In both these cases you need to make slight system modifications. You need to replace the default version of one of the DLL files (dmillib.dll) with one tailored to access the CDS I-Lab server correctly.

If you do not have the correct DLL file you will almost certainly encounter the message "Internal I-Lab Error. Contact I-Lab Administrator" and your Logon or search will fail. Confusingly this problem does not appear on all occasions!

The appropriate DLL file comes pre-installed when you download the Client from the CDS site. In addition the link gives you the option of simply downloading and using the replacement DLL file. Do this when you have already installed a Client from a source other than the CDS.

We have added a new feature so you can check that you have the correct DLL. To use it entering a special Server URL name in the I-Lab Options form before your Logon. Replace the default address:

cds.dl.ac.uk/chemsketch with cds.dl.ac.uk/chemsketch_test

Please get back to us if you still encounter problems with the ChemSketch Client.

Item added 15/06/10

The update May/10/2010 for release 12 is now installed

The update May/10/2010 for release 12 is available and has been installed on the CDS I-Lab server

Item added 16/07/09

ACD/Labs Server Version 12 has been released. Please inform us of any issues and problems arising.

Existing V11 ChemSketch clients should continue to work, as will the CDS I-Lab web client.

This version contains more entries and so provides better search and predictive capabilities.

ACD/CNMR
• Database contents increased to 200,100 chemical structures with 2,547,046 13C chemical shifts

ACD/HNMR
• Database contents increased to 210,700 chemical structures with 1,755,262 1H chemical shifts

ACD/NNMR
• Predictions are now based on 9287 chemical structures with 21,782 15N chemical shifts

ACD/FNMR
• Predictions are now based on over 17,000 chemical structures with 35,349 19F chemical shifts

ACD/PNMR
• Predictions are now based on 27,578 chemical structures with 34,020 31P chemical shifts

This information can also be seen in the Summer 2009 CDS Newsletter

We will be releasing a patched v12 ChemSketch client for download shortly. This patch will prevent the kind of network errors as are likely to be encountered when using the raw clients as downloaded directly from the ACD/Labs site.

If you have already downloaded version 12 directly from ACD/Labs you should look below at the News Item of 17/11/08 below for further information on client patching.

Item added 08/04/09

A patch has been added to the Aqueous Solubility prediction module of ACD/Labs which fixes previous prediction problems.

Previously, conducting an aqueous solubility prediction may have given the error message:
'Error: Cannot Calculate Solubility for the Molecule'

Now a table is produced showing the solubility in g/l and mol/L for pH range 0.0 to 14.0 along with a Log(S) value.

Item added 27/02/09

The EPSRC has agreed further funding of the I-Labs service provided by the Chemical Database Service.

This will ensure continuation of I-Lab on the CDS until at least 31/3/11.

Item added 17/11/08

If you downloaded ChemSketch a while back you may need to install an additional patch file for the ChemSketch client software to work correctly at all times. Without the patch ChemSketch may work intermittently, but you will need the patch to make it work reliably.

You should return to the Download area to pick up the patch. We have recently amended the installation instructions and this, hopefully, makes the situation a little clearer.

Item added 22/10/08

An A4 Poster/Flyer has been produced in conjunction with Advanced Chemical Development (ACD/Lab). It illustrates the features available in the ACD/Labs (I-Lab) system. I-Lab is available free of charge to all CDS users.

This and other presentation information is available online.

Feel free to download the I-Lab and any other material. We would also appreciate it if you passed material on to colleagues and possibly displayed it within your departments.

Item added 31/03/08

The I-Lab service has been resumed under the current funding arrangements with the EPSRC. This is initially for a one years period only, but hopefully this will be extended.

The data and software is currently at the level of the last update during our original trial in summer 2006.

We hope to receive upgrades very shortly. We also expect to be able to offer a download facility for the ChemSketch client for registered CDS users directly via the download area on the CDS web pages.

Please note that if you installed ChemSketch during the 2006 trail period it should now work again. However, if you encounter problems contact cdsbb@stfc.ac.uk.

The web browser version if I-Lab can now be accessed via the Red Box at the left of the top pulldown menu on the CDS homepage.

Item updated 01/11/06

The extension to the I-Lab trial is now complete. Users may find they have partial access to components of the system. However, the spectral and property calculation functionality will NOT work. As indicated below we will be running an online survey shortly.

The software is still installed on the CDS server, and we will retain in contact with ACD/Labs. Subject to discussions (and in the light of user feedback) there remains the possibility we may be able to re-activate the software licence key at some point in the future.

Item updated 30/10/06

The extension to the I-lab trial is scheduled for termination on 31st of October. We are currently setting up a an online user survey, and will notify registered CDS users when this is available.

Item updated 04/09/06

The I-lab trial has been extended to the 31st of October, and there may well be further extensions beyond that point.

We have been informed that ACD/Labs are currently making available their package for inhouse data management to various UK university departments also on a trial basis. This system can be coupled to the I-Lab service made available via the CDS.

Please note that various components of web browser interface currently produce the message "This program expires on 31 Aug 2006". This message is incorrect and we hope get it removed. In fact the software licence has been properly extended as indicated above.

Feedback so far indicates that many users prefer the ChemSketch option (see the item below). A firewall problem remains for many sites. The cause of the problems has now been fully identified, and ACD/Labs are deploying staff to make the appropriate software modifications.

When corrections have been made we will be provided with the corrected version of ChemSketch. We will send a broadcast message when this happens, and registered CDS users will be able to download this directly from the CDS site rather than having to go to ACD/Labs.

We have added a link to the web browser implementation of I-lab to the Quick Access section (red box) of the top pull down menu on the CDS home page. A link to the CDS I-Lab web pages can now be found under the "Databases" heading.

Item updated 12/07/06

The I-lab trial is now available to all registered CDS users. Details of the system are available from the CDS ILab webpage (link given above).

There is a Client/Server and a web version, and details of both are given via the above link. The client software is PC specific, but can be downloaded free from the ACD/Labs site (it may be made available from the CDS site at some point in the future).

The web version can be accessed by clicking on the Red Box on any on the top left of the CDS web

The web version is in theory platform independent, but we have had reports of problems with certain browsers. Please send us feedback and we will pass them on to ACD/Labs. Firefox appears to work well on all platforms and Internet Explorer works for Windows. We have also had reports of instances of network problems which we believe may to be related to departmental firewalls (we have had no reports of access problems for home computers). If you suspect similar problems please get back to us (cdsbb@stfc.ac.uk).

Feedback so far indicates that spectral predictions are MUCH more accurate than ChemDraw or SpecInfo as they have realistic coupling. Also there is the ability to predict spectra including coupling of diastereotopic protons (this option appears not to be available for other packages). The ChemSketch approach takes more work to set up but is considered to be superior.

We encourage users to make full use of the system during the trial period. Try some of your own structures and compare the measured and predicted spectra.