Whats New with ACD/ADME Suite Version 5.0
For more than a decade, ACD/Labs has been fully dedicated to building integrated solutions that enable data transfer and connection within chemical organizations. We remain committed to the adoption and creation of the latest technological and industrial advances, empowering our customers research and development efforts with the foremost chemical capabilities. Our merger with Pharma Algorithms earlier this year has meant the addition of some exciting new products to our product line in the ADME/Tox arena, and an expansion of our PhysChem tools. While we strive to integrate these products fully into our existing portfolio, development has continued to provide customers with new and significant capabilities to support their efforts. New capabilities for ACD/ADME Suite 5.0 have resulted from collaboration with our users, as well as feedback from industry experts. We appreciate your input, and encourage you to contact us with ideas or suggestions for new features by visiting support.acdlabs.com. In addition, we invite you to join us at one of the seminars we will be holding throughout the year to discuss our products and learn more about the current version. Visit www.acdlabs.com/events/ for a list of upcoming events. Among the key features of ACD/ADME Suite presented below, are: Cytochrome P450 Substrate module Cytochrome P450 Regioselectivity module Spreadsheet functionality
What's New with ACD/ADME Suite, version 5.0
Cytochrome P450 Substrates Module
Predict whether your compound is a substrate for metabolism by any of the 5 major isoforms of CYP450CYP3A4, CYP2D6, CYP2C9, CYP2C19, CYP1A2.
The new P450 Substrates module provides predictions for all 5 major isoforms of Cytochrome P450. Predictions are provided as probabilities, and supported by a value for the Reliability Index (RI) providing an estimate of prediction quality and confidence in the prediction. Results are displayed in tabular form, and as a colored histogram (redsubstrate, greennon-substrate, grayinconclusive). The interface is consistent with the P450 Inhibitors module that was introduced in ADME Suite 4.95, and will be familiar to previous users of the software.
HLM Regioselectivity Module
Assess metabolic liabilities related to bio-transformations in Human Liver Microsomes, and those mediated by individual CYP450 enzymes.
The current CYP3A4 Regioselectivity module has been expanded to provide predictions of the probability that a molecule will be metabolized by human liver microsomes (HLM), and any of the five major isoforms responsible for >95% of biochemical transformations mediated by CYP450 enzymes (CYP3A4, CYP2D6, CYP2C9, CYP2C19, and CYP1A2). This provides valuable insight into a compounds metabolic profile. The module estimates probabilities of CYP450-mediated metabolic reactions taking place at particular sites of the molecule, and highlights the most probable site of metabolism. The Structure Pane provides a convenient way to select and analyze predictions for a particular atom, and displays prediction results by color-mapping calculated values onto the structure (atoms liable to undergo metabolic transformation are marked red, non-metabolized are green, and gray indicates inconclusive). An outline of the predictions for all possible metabolism sites in a molecule, with supporting Reliability Index values, is also provided.
Spreadsheet Functionality
Analyze and perform calculations for the multiple compound collections within the same program.
Import your compounds with their experimental property values in an SDfile, and automatically calculate properties using the ACD/ADME Suite predictors. Analyze the data using our powerful sorting, filtering, and graphing tools, and save your results as a *.chs file in Spreadsheet format, or export as an SDfile for further work-up in other applications.

Easy filtering and sorting according to the property values. All essential data manipulation functions are just a few clicks away.
Categorize molecular libraries according to their most crucial Physicochemical and ADME/Tox properties using built-in categorization algorithms: o Physicochemical profiling: logP, molecular weight, H-Bond donor count, H-bond acceptor count, molecular topology (number of rings, number of rotatable bonds), Lipinski Rules, Lead-likelihood rules, Solubility. ADME Profiling: BBB penetration/CNS activity, human intestinal absorption, Caco-2 permeability, plasma protein binding, and metabolic stability. Complete ADME/Tox Profiling: Genotoxicity/Ames test, hERG inhibition, P-gp substrate specificity, inhibition liability for major CYP450 isoformsCYP3A4, CYP2D6, CYP2C9, CYP2C19, and CYP1A2.
Classify compounds according to any property value in the spreadsheet (either calculated in ACD/ADME Suite, or imported/copied from another source). Define property value thresholds and create custom categories.
Analyze compound categories presented in a simple trafficlight-type display: o o o o Green (good)within favorable limits for given property Yellow (average)value in the intermediate range Red (bad)unfavorable value for the analyzed property Gray (unknown)undefined values or inconclusive predictions
Create custom ranking schemes and rank your compounds by their categories profile. The flexible ranking tool allows you to prioritize properties according to their significance, therefore, enabling you to adapt the ranking scheme to the needs of a particular research project. The selected priority will influence the final ranking score (low, normal, or high).
Construct scatter plotsvisualize relationships between different properties using the Scatter Plot tool easily accessible in spreadsheet mode. Data points in the scatter plot may be colorized according to the categories of the property lying on the X or Y axis.
View the structure associated with each data point by hovering over it. Multiple scatter plots are supported.
Multithreading o Continue working with the spreadsheet while new calculations are being performed in the background. The spreadsheet is dynamically updated as calculations proceed. Calculated values are displayed as they become available.

Additional Changes in ACD/ADME Suite

Speed Improvements

All calculations based on the trainable model methodology have been optimized for speed and performance is up to 5 times faster. Note: Due to changes introduced by optimization of the algorithm for speed, results obtained with older versions of ACD/ADME Suite may differ slightly. The differences, however, are not significant, and property values estimated using the two algorithms correlate exceptionally well with R2 exceeding 0.99. Example: Octanol/water logP was calculated for a dataset of 1000 drugs and drug-like compounds on a mainstream desktop PC. The calculation took 1 min. in ADME Suite 5.0 and 4 min. in ADME Suite 4.95. The predicted values were almost identical with R2 = 0.997, and absolute difference between predictions was approximately 0.05 log units.
Trainable Module Interface
The Built-in Self-training Library (Editable) is now activated by default in all trainable modules. When a molecule is entered into any Trainable module, calculations using that library are performed automatically without the need to manually activate it from the Library Manager.

Folder Structure

Names of folders containing Self-training Libraries files for trainable modules have been converted to human-readable form. Folder names are now the same as the corresponding libraries in Library Manager. This feature was introduced to facilitate manual transfer of the libraries between PCs.

Batch Calculations Mode

A list of all Built-in Self-training Libraries is automatically loaded once the user enters Batch Calculations mode, and these libraries are instantly available for predictions. Individual libraries no longer need to be activated via the single-molecule interface.
To learn more about this product, please visit our Web site (http://www.acdlabs.com/adme/).
110 Yonge Street, 14th floor Toronto ON M5C 1T4 Canada Tel: 1(416)368-3435 Fax: 1(416)368-5596 Toll Free: 1(800)304-3988 E-mail:info@acdlabs.com www.acdlabs.com

aurolab Excellence. in sight
Aurolab has established a state-of-the-art facility for manufacturing a wide range of intraocular lenses in various models and dimensions. This division has restored vision to over 8 million eyes in various part of the world. Aurolab is constantly introducing newer and speciality products to cater to the growing requirements of the customers. This division is ISO 9001 : 2008 certified and most of its products are CE certified.
TRUEDGE - 3600 SQUARE EDGE POSTERIOR CHAMBER LENS
UV Absorbing PMMA , Equiconvex Optic, Modified C Loop, A constant : 118.5 ACD:5.0 mm
Model S3550SQ Optic Dia mm 5.50 Position Holes 0 Over All Diameter 12.00 Vault Height 0.4 Diopter Range (all models) 10.0D to 30.0D 15.0 to 25.0 in 0.5 D S3602SQ 6.12.50 0.4 6.0D to 30.0D 15.0 to 25.0 in 0.5 D AUROPED PAEDIATRIC INTRAOCULAR LENS S3550PSQ 5.10.25 0.3 18.0 to 30.0 in 0.5 D
UV and Blue Light Absorbing Yellow PMMA, Equiconvex Optic, Modified C Loop, A constant: 118.5, ACD:5.0 mm
Model Optic Dia mm Position Holes Over All Diameter Vault Height Diopter Range (all models)
AUROGOLD S3602SQY 6.12.50 0.4 10.0D to 30.0D 15.0 to 25.0 in 0.5 D Non CE Product
AUROLENS SINGLE PIECE POSTERIOR CHAMBER LENS
UV Absorbing PMMA, Equiconvex Optic, and Modified C Loop, A constant: 118.5, ACD: 5.0 mm
Model S3500 Optic Dia mm 5.00 Position Holes 0 Over All Diameter 12.00 Vault Height 0.3 Diopter Range (all models) 6.0D to 35.0D 15.0 to 25.0 in 0.5 D S3602 6.12.50 0.4 6.0D to 40.0D 10.0 to 30.0 in 0.5 D S3550 5.12.00 0.3 6.0D to 40.0D 15.0 to 25.0 In 0.5 D S3525 S3550L S3600L S3602L S3642 S3652 S3600 5.25 5.50 6.00 6.00 6.40 6.50 6.12.00 12.50 13.00 13.00 12.60 13.50 12.50 0.5 0.3 0.4 0.4 0.4 0.4 0.4 15.0 to 25.0 in 0.5D 10.0D to 30.0D 15.0 to 25.0 in 0.5
AUROLENS SCLERAL FIXATION LENS
UV Absorbing PMMA, Equiconvex Optic, Modified C Loop, A constant: 118.5, ACD: 5.0 mm, 2 holes in haptics at 1800
Model SC6530 Optic Dia mm 6.50 Position Holes 0 Over All Diameter 13.00 Vault Height 0.4 Diopter Range 6.0D to 30.0D 15.0 to 25.0 in 0.5 D
AUROLENS SINGLE PIECE ANTERIOR CHAMBER LENS
UV Absorbing PMMA, Equiconvex Kelmann Multiflex, 4 point fixation, A constant: 115.3, ACD 3.0 mm
Model A5520 A5525 Optic Dia mm 5.50 5.50 Position Holes 0 Over All Diameter 12.00 12.50 Vault Height 0.5 0.5 Diopter Range (all models) 15.0 to 25.0 in 0.5 D 10.0D to 30.0D 15.0 to 25.0 in 0.5 D A5530 5.50 13.00 0.5 10.0D to 25.0D 15.0 to 25.0 in 0.5D
UV Absorbing PMMA, Equiconvex Kelmann Multiflex, 3 point fixation, A constant: 115.3, ACD 3.0 mm
Model A5528 Optic Dia mm 5.50 Position Holes 0 Over All Diameter 12.80 Vault Height 0.5 Diopter Range 15.0 to 25.0 in 1.0 D
AUROLENS NEGATIVE POWER LENS
UV Absorbing PMMA, Meniscus Optic, Modified C Loop, A constant: 117.5
Model SN3600L Optic Dia mm 6.00 Position Holes 0 Over All Diameter 13.00 Vault Height 0.4 Diopter Range -14.0 to 0 in 1.0 D

AUROLENS LOW POWER LENS

Model SM3600 Optic Dia mm 6.00 Position Holes 0 Over All Diameter 12.50 Vault Height 0.4 Diopter Range (all models) 0 to 5.0 in 1.0 D
AUROLENS THREE PIECE POSTERIOR CHAMBER LENS
UV Absorbing PMMA, Biconvex Optic, Modified C Loop, Blue PMMA Haptics, A constant 118.5 ACD: 5.0 mm
Model B3602 Optic Dia mm 6.00 Position Holes 2 Over All Diameter 13.50 Loop Angulation 100 Diopter Range (all models) 10 to 30 in 0.5 D
AUROVUE HYDROPHOBIC FOLDABLE LENS
UV Absorbing Acrylic, Equiconvex Optic, A constant: 118.4, ACD: 5.0mm
Model HP757SQ Optic Dia mm 5.75 Position Holes 0 Over All Diameter 12.50 Vault Height 0 Diopter Range (all models) 10.0D to 30.0D 15.0 to 25.0 in 0.5 D
projected square edge on posterior side
HYDROPHILIC FOLDABLE LENS
UV Absorbing Poly HEMA, Equiconvex Optic, A constant: 118.0, ACD: 5.0mm
Model Auroflex FH5575 5.12.0.0D to 40.0D 10.0 to 30.0 in 0.5D 10.0D to 30.0D 15.0 to 25.0 in 0.5D (Aurofold) Aurofold FH3575 Optic Dia mm Position Holes Over All Diameter Vault Height Diopter Range (all models)

FH5600SQ

10.0D to 30.0D 15.0 to 25.0 in 0.5D

Microfold FH1575

3600 Projected square edge on the posterior side
HYDROPHILIC ASPHERIC FOLDABLE LENS
UV Absorbing Poly HEMA, Bi - convex Optic, A constant: 118.0, ACD: 5.0mm
AUROFLEX - EV FH5600AS 6.12.10.0D to 30.0D 15.0 to 25.0 in 0.5D
Information published in this catalogue is subject to change without notification

A R A V

No 1, Sivagangai Main Road, Veerapanjan, Madurai - 625 020. Phone: 2446100 Fax: 2446200 E-mail:sales@aurolab.com Web: www.aurolab.com

Issue 14 - 01 /11