Invitation to

Refreshments will be provided for attendees of the program

ACD/LabsNMR Software Symposium

@ APNMR 2017

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Advanced Chemistry Development, Inc., (ACD/Labs) is a market-leading provider of scientific software for small molecule research. We develop and commercialize software solutions to support R&D efforts, enabling researchers to conserve and re-use legacy chemical & analytical knowledge.

A privately-held company founded in 1994 and headquartered in Toronto, Canada; ACD/Labs has a global sales and support presence, with offices in N. America, Europe, and Asia. We are a team of over dedicated individuals plus business partners; we offer expertise in cheminformatics and various chemical disciplines.

Our Expertise • Unique range of analytical and chemical knowledge

management solutions.

• Spectroscopic data processing and interpretation for NMR, MS, LC/MS, IR, UV, optical, and hyphenated instrumental techniques.

• Chemical structure confirmation, verification, and elucidation for discrete molecules and complex mixtures including impurities, natural products, etc.

• Property-based lead optimization and prediction of ADME-Tox & physicochemical properties.

• Chromatographic method development and optimization using QbD principles.

• Enabling chemists with structure drawing, databasing, nomenclature, and spectral predictions.

• Integration with existing informatics systems and custom projects including enterprise-level automation, to provide enabling technologies.

Our Clients: Asia Pacific

ACD/Labs is proud to serve all major pharmaceutical and chemical companies, with users worldwide. Our Asia & Pacific business (excluding Japan) is serving 500+ client organizations enabling pharmaceutical, chemical, forensic & TCM research.

About Us

Dear NMR Enthusiasts, Greetings from ACD/ Labs, the leading NMR software company globally providing specialized NMR software for structure elucidation since 1994. We are excited to invite you to ACD/Labs’ NMR Software Symposium which is happening con-currently with APNMR Conference 2017. It’s is organized on 17th & 18th February at the Tata Memorial Hall (between 2.10PM-3.45PM). We have lined up few great sessions by industry leaders and subject experts. Please find below a detailed agenda of the symposium.

Please note: Þ The session is free, however, we have limited space, therefore please register in advance. Þ The session will include refreshments complimentary from ACD/Labs.

Friday, 17th Feb 2017

14:15- 14:45 Impurity characterisation with ACD/Structure Elucidator for Pharma generic R&D - Dr. Mariappan; Cipla Ltd.

14:45- 15:15 Simultaneous multi technique structure verification - Dr. Joe Dimartino; ACD/Labs

15:15- 15:45 Dereplication of unknown structures using minimal NMR data inputs - Mr. KK Bhagchandani; ACD/Labs

Saturday, 18th Feb 2017

14:15- 14-45 Success with ACD/Structure Elucidator for Marine Natural Products Research - Dr. Venkat Manohar; IICMS

14:45- 15:15 Advanced mixture analysis and impurities management using NMR tools - Dr. Joe Dimartino; ACD/Labs

15:15- 15:45 Capitalizing on natural products and making it market ready - Mr. KK Bhagchandani; ACD/Labs

15:45- 15:55 Thank you note and closing the session - Mr. KK Bhagchandani; ACD/Labs

14:10– 14:15 Welcome and Introduction - Mr. KK Bhagchandani; ACD/Labs

Abstracts of scientific discussions

Abstract 1: Impurity characterization with ACD/Structure Elucidator for Pharma generic R&D by Dr. Mariappan

Pharmaceutical industry produces some of the purest and safest chemical compounds, however they are highly regulated to ensure these high quality standards. All the companies, therefore deal with impuri-ties (and degradants) on a regular basis which is not an easy task. Companies are required to work on it in detail and generate all the necessary information that involves several analytical and biological experi-ments. This process is complex, time consuming and tedious.

This presentation will outline, how, by taking small steps and making intelligent decisions scientists can take a big leap in their efficiency of dealing with impurities. This encompasses a systematic and unified approach at R&Ds that can save time in identifying, characterizing and evaluating Impurities and degra-dants. The talk will also include technological advancements to help with; Comparing data from different datasets to establish that there is something unwanted, Characterize completely the unknown with spectroscopy NMR & MS Create a knowledge pool so that redundancy is removed and re-invention is prevented

Abstract 2: Simultaneous multi technique structure verification by Dr. Joe Dimartino

Performing spectral analysis for arriving at the structure of the unknown molecules is an essential part of characterization. Today, a significant time of process or synthetic chemistry researchers is spent in trying to find out whether the molecule they synthesized is the correct one. In many cases they wish to evaluate several isomers of the compound and wish they could get a scoring. Often, complete characterization is not required; and scientists sometimes simply confirm the structures with the data to prove their hypothe-ses for correctness of the structures. An important exercise is also to create enough scientific justification for queries raised by auditors or regulatory bodies.

These tools not only help in complete characterization but also in spectroscopically validating the chemi-cal structures.

Making use of available information or re-using information from a research work has always been very useful. An important question, however, is to find out that whether the molecule is really unknown or has it already been worked on before. Often, full characterization is not required and scientists sometimes simp-ly confirm the structures with the data whether their hypotheses is correct regarding the structures.

This presentation lays out tools that not only help in complete characterization but also validating the chemical structures and dereplication by streptroscopic methods to save time.

Abstract 3: Dereplication of unknown structures using minimal NMR data inputs by Mr. KK Bhagchandani

Abstract 4: Success with ACD/Structure Elucidator for Marine Natural Products Research by Dr. Venkat Manohar

A thorough characterization of the chemical compounds is the utmost necessity for organic chemistry research (and often for related compounds as well). NMR has been and continues to be the technique of choice for elucidation / Characterization of chemical compounds. An NMR spectra contains more infor-mation about chemical structures compared to other techniques, however, for complete elucidation one needs to perform several experiments from several analytical techniques. Modern tools now can handle multiple techniques and extrapolate the information across to facilitate elucidation.

Considering that Natural products can be far more challenging due to lack of initial information. We will be sharing here a case study of elucidating a Natural product from marine sources.

This presentation will share how the CASE (Computer Assisted Structure Elucidation) can help re-searchers in reducing the time consumed and increase dependability of the characterization results. This presentation is a real time case of a very large marine natural product.

Abstract 5: Advanced mixture analysis and impurities manage- ment using NMR tools by Dr. Joe Dimartino

Working with NMR spectroscopy often involves working with mixtures as well that implies parsing all components with certainty. It becomes a requirement for teams that work on fixed combinations and teams that work with material which is abundant as mixtures only. Often deconvoluting and deciphering takes a lot of time.

This presentation explores new ways to enable this process and save time in repeated analyses of same components. Managing impurities and degradants throughout the lifecycle of the product is becom-ing even more difficult and is often complex and redundant. This presentation outlines how to enable this process efficiently so that the information is available for re-use in seconds.

Abstract 6: Capitalizing on natural products and making it market ready by Mr. KK Bhagchandani

For thousands of years natural products have played a very important role in health care and prevention of diseases. References are from thousands of years; however, it was not until the nineteenth century that scientists isolated active components from various medicinal plants. A lot of research has been going on to explore the treasures which can be useful for man-kind and some of them have been very successful. Ironically, despite that this geography being a leader in medicines from natural products, a lot of the treas-urable information (related to medical and other usages) is lost and there is a need for us to recapture and re-create this knowledge pool for mankind. So far some of the reasons this knowledge was not captured was limitation of the technology to unify discrete datasets and datatypes and more importantly inability to present or aggregate this knowledge in a searchable repository.

This presentation explores how the new technology can help us put together all the knowledge derived from discrete types of data and connect them in a very logical and contextual manner. We will also dis-cuss how this knowledge can be searched or retrieved depending upon the context or need of query and further how we can unify the data while capturing the context and search the same very quickly.

Our Solutions

Multi-vendor, Multi-technique Analytical Data Handling

Continuing collaborations with instrument vendors allows ACD/Labs to offer the broadest support of native formats across multiple techniques. This capability allows scientists to process and interpret data; create chemically intelligent connections between different data sets/experiments; and preserve knowledge to accelerate future R&D efforts.

This helps organizations to choose instrumentation that best fits their needs, while cutting adoption costs and making scientists more efficient.

Numerous content databases (searchable by spectra and structures) are available from ACD/Labs as reference indices.

Spectrum to Structure Connectivity

ACD/Labs’ core competence is our ability to connect spectral information with structures, in a chemically aware manner. Our expert-solutions offers tools to correlate spectra & structures for:

• Structure elucidation • Impurity profiling • Spectral prediction & interpretation • MS fragmentation • Metabolite identification • Project handling • Targeted and non-targeted screening • Knowledge management • Dereplication via spectral data • Natural Products Research

Chromatographic Method Development and Optimization via QbD

ACD/Labs’ provides solutions for enabling scientists to apply principles of Quality by Design (QbD) for analytical method development of new or existing methods. Importantly, it provides a systematic approach and relevant information for rational selection of conditions and design of experiments. The solution helps you arrive at the mandated Design space logically; to save time from labour intensive trial-and-error experimentation.

Simple simulation of LC and GC methods are possible to assess MODR; retention times may be predicted based on chemical structures and experimental data. Even instrument control is also possible via project management interface.

ACD/Labs’ applications support NMR, LC/MS, GC/MS, IR, Raman, chromatography, many other optical and hyphenated techniques, and x,y data in native format.

Solutions for Sciencesince 1875

QbD

Our Platforms

A C D / P e r c e p t aACD/Spectrus

Increase the efficiency of analytical interpretation, and manage chemical and analytical knowledge.

The ACD/Spectrus platform combines almost two decades of expertise to provide:

A uniform environment for spectral and chromatographic data handling

• Tools for chemists with different levels of expertise

• Algorithms with chemical intelligence to help scientists extract answers from analytical experiments

Unique knowledge management capabilities

• Save the human interpretation of spectral data and chromatographic separations to preserve knowledge, not just data

• Store live analytical data that can be re-interrogated to answer new questions

A harmonized environment for collaborative science and more efficient decision-making

• Combine all your analytical, chemical, biological, and other knowledge in one place for efficient R&D

Investigate and characterize molecules for their physicochemical, ADME, and toxicological properties to guide future work. The ACD/Percepta platform builds on our industry standard prediction capabilities to provide:

A unified interface for prediction, assessment of prediction accuracy, and compound screening/profiling

• Tools to screen and profile hundreds or thousands of compounds with ease

• Access to search and screen the training set, and train the model

• A common interface for exchange of ideas between medicinal chemistry & computational chemistry groups

• Capability to include in-house models and algorithms with ease

Property-based lead optimization

• An intuitive tool to design analogs and modify leads for an optimum, drug-like property profile

• Easy to use

The best physicochemical prediction algorithms in the industry, combined with ADME and toxicity prediction in one uniform interface

pK a•Log P •Log D •Aqueous S olubi l i t y•Boi l ing Point•S igma•Batch•P- gp Specificit y•Oral

B ioavai labi l i t y •Absolv•Pass ive Absorpt ion•Blood Brain Barr ier Penetrat ion•Distr ibut ion•P450 I nhibitors•P450

Substrates•P450 Regioselec t iv i t y•PK Explorer•hERG I nhibit ion•P450 I nhibit ion•Genotoxic i t y•Acute Toxic i t y

(Rodent LD 50) •Aquat ic Toxic i t y• I r r i tat ion•Endocr ine System Disrupt ion•Health Effec ts

P l a t f o r m

A C D / P e r c e p t a

Chemist-FriendlyInterface

Data Mining,Visualization, and Decision Support

Knowledge-Sharingin a Collaborative

Environment

Property-Based Structure Design

Integration withIn-House/

Third Party Models

Industry-LeadingPhysChem, ADME,

Tox Property Prediction

L e a r n m o r e w w w . a c d l a b s . c o m / L e t Y o u r D a t a L i v e O n

Find contact in your country at http://www.acdlabs.com/contact/

Asia-Paci�c Liaison O�ce: sales_asia@acdlabs.com

Head O�ce: 8 King Street East, Suite 107, Toronto, Ontario M5C 1B5 CANADA

www.acdlabs.com

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From Data to Intelligence

ACD/Spectrus Platform

Rich, Connected, Live Information for

E�ective Collaboration

Unify Analytical and Chemical Data for Greater E�ciency and Productivity

Generate Knowledge from Analytical Information for Faster Decision-Making

Create Intelligence to Gain Insights and Share Knowledge

Integrate with Existing Informatics Systems

Collaborate throughout your organization and with external partners