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Molecular Discovery Events.

Join us in these upcoming events around the world

Upcoming events

Molecular Discovery at the inaugural CPSA-Europe meeting

Feb. 7, 2018 - Feb. 8, 2018

Molecular Discovery, Ltd is sponsoring the the inaugural CPSA Europe. This inaugural Symposium on Clinical and Pharmaceutical Solutions through Analysis (CPSA Europe 2018) will be held February 7-8, 2018 at the Cambridge Belfry Hotel in Cambridge, U.K. The preliminary programme (http://www.cpsa-europe.com/2018/program.shtml) is now available.

The goal of CPSA is to provide in-depth review of innovative technology and industry practices through open discussion of industry-related issues and needs. The program will highlight speakers and sessions that provide real-world experiences with new technologies and critical insights into current issues and future needs. Education and specialized training are the foundation of all CPSA events.

Neil Spooner and Ismael Zamora are the co-chairs of this phenomenal event.

West coast Molecular Discovery Training

Feb. 20, 2018 - Feb. 21, 2018

Molecular Discovery is organizing a Training at the Foster City Crowne Plaza on the 20th and 21st of February 2018. The aim of the training will be the “Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists”. The Training will be divided in two parts depending on the interest: The first part will be focused on the processing of the metabolism data for small molecules and peptides and will be done on the 20th of February 2018 from 8:00 to 17:00. While the second part will be dedicated to the use of the data in drug discovery, how to design compounds, computational tools to mine of the information. This second part will be done on the 21st of February 2018 from 8:00 to 17:00.

Agenda for the training:

Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists

Day 1: 20th of February 2018.

This day is more dedicated to Met ID expert with or without experience in MassMetaSite/WebMetabase. The tutorials are extensive and there will be examples for everyone

8:00-9:00: Mass-MetaSite/WebMetabase the tandem team for Met ID for small molecule and peptide. 9:00-13:00 Mass-MetaSite/WebMetabase hands on sessions (coffee break included at 11:00 approx.): Protocol definition. Batch processor Calibration lines 13:00:14:00 Lunch 14:00-15:00:WebMetabase: Approval process and analysis tools. 15:00-17:00: WebMetabase hands on session II (coffee break included at 11:00 approx.) Approval process Manual Fragment edition Chromatogram browser Manual Markush Déjà vu. Workflows: Kinetic analysis. Soft Spot GSH Met ID Cytochrome Reaction Phenotyping Import/Export database Importing from other sources

Day 2: 21st of February 2018

This second day is dedicated to Met ID expert, data consumers (computation/medicinal chemist) and drug designers in general with or without experience in the WebMetabase tools. The tutorials are extensive and there will be examples for everyone

8:00-9:00:WebMetabase: Approval process and analysis tools. 9:00-13:00 Analysis tools for a Single experiment: MetaDesign. Pathway analysis. 32D. Reporting system. Unique Met ID Export sdf External predictions 13:00-14:00 Lunch 14:00-15:00 Analysis tools for Multiple experiments Review Tool Comparing Metabolite identification schema for con-generic series of compounds: SMRt: Structure Metabolism Relationship table. Comparing Metabolites from different experiments and the same compound Cluster View. Comparator. Unmasking the structural factors that affects metabolism:Fragment Analysis. Analysis on how the different experiment (in-vivo vs in-vitro / Human vs Rat hepatocytes): Business intelligent tool Prediction of the Site of Cleavage: Peptides SoC frequency analysis SoC prediction tool How kinetic data can help in unrevealing the metabolic pathway

You can sign up for one or the two days of the training and the price would be 250 $ for one day and 500$ for the 2 days and it will be include lunch and coffee breaks. In order to do the training a computer is needed. If you are unable to bring your own we can rent one for the training at a cost of 100 $/day.

If you would like to register write an e-mail to ismael@moldiscovery.com indicating the number of people and the sessions you would like to participate.

Molecular Discovery at "Metabolite Detection and Identification: Strategies, Techniques, and Case Studies" workshop

Feb. 22, 2018

Molecular Discovery at "Metabolite Detection and Identification: Strategies, Techniques, and Case Studies" workshop organized by Pharmacutical and bioscience society San Francisco (www.pbss.org) on the 22nd of February 2018 ( http://www.pbss.org/aspx/eventInfo.aspx?eID=562) at San Francisco Bay Area: Foster City Crowne Plaza

European Molecular Discovery Training in MetaSite / MassmetaSite / WebMetabase / MassChemSite

May 14, 2018 - May 16, 2018

European Molecular Discovery Training in MetaSite / MassmetaSite / WebMetabase / MassChemSite

Molecular Discovery is organizing a Training at the Molecular Discovery Headquarters in Monte-lino (Italy) on the 14th-16th of May 2018. The aim of the training will be the “Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists”. The Training will be divided in two parts depending on the interest: The first part will be focused on the processing of the metabolism data for small molecules and peptides and will be done on the 14th – 15th of May 2018. While the second part will be dedicated to the use of the data in drug discovery, how to design compounds, computational tools to mine the information. This second part will be done on the 15-16th of May 2018.

Agenda for the training: Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists

Day 1: 14th of May 2018.

This day is more dedicated to Met ID expert/Pharmacokinetic representative in project with or without experience in MetaSite. The tutorials are extensive and there will be examples for everyone

13:00-14:00 MetaSite theoretical presentation (Coffee break included at 14:00 approx) 14:30-17:00 MetaSite hands on sessions: (Coffee break included at 15:30 approx) -SoM prediction -32D -Metadesign -Metabolite prediction. -Automatic validation -Using your own CYPs

Day 2: 15th of May 2018.

This day is more dedicated to Met ID expert with or without experience in MassMetaSite/Webmetabase. The tutorials are extensive and there will be examples for everyone

8:00-9:00 Mass-MetaSite/WebMetabase the tandem team for Met ID for small molecule and peptide 9:00-13:00 Mass-MetaSite/WebMetabase hands on sessions: (Coffee break included at 11:00 approx.) -Protocol definition -Batch processor -Calibration lines 13:00:14:00 Lunch 14:00-15:00 WebMetabase: Approval process and analysis tools

15:00-17:00 WebMetabase hands on session II: (Coffee break included at 16:00 approx.) -Approval process: oManual Fragment edition oChromatogram browser oManual Markush oDéjà vu. -Workflows: oKinetic analysis. Soft Spot oGSH oMet ID oCytochrome Reaction Phenotyping -Import/Export database -Importing from other sources

Day 3: 16th of May 2018

This second day is dedicated to Met ID expert, data consumers (computation/medicinal chemist) and drug designers in general with or without experience in the WebMetabase tools. The tutorials are extensive and there will be examples for everyone

8:00-9:00 WebMetabase: Approval process and analysis tools. 9:00-13:00 Analysis tools for a Single experiment: -MetaDesign. -Pathway analysis -32D -Reporting system -Unique Met ID -Export sdf -External predictions 13:00-14:00 Lunch 14:00-15:00 Analysis tools for multiple experiments -Review Tool -Comparing Metabolite identification schema for con-generic series of compounds: SMRt: Structure Metabolism Relationship table -Comparing Metabolites from different experiments and the same compound: oCluster View oComparator -Unmasking the structural factors that affects metabolism: Fragment Analysis -Analysis on how the different experiment (in-vivo vs in-vitro / Human vs Rat hepatocytes): Business intelligent tool -Prediction of the Site of Cleavage: oPeptides SoC frequency analysis oSoC prediction tool -How kinetic data can help in unrevealing the metabolic pathway

You can sign up for one, two or the three days of the training and the price would be 250 $ for one day and 500$ for the 3 days and it will be include lunch and coffee breaks. In order to do the training a computer is needed. If you are unable to bring your own we can rent one for the training at a cost of 100 $/day.

If you would like to register answer this e-mails indicating the number of people and the sessions you would like to participate.

Past events

MetaSite/MassMetaSite/WebMetabase training

June 4, 2017

Molecular Discovery Mass Spec tools and Metabolism training: MetaSite/MassMetaSIte/WebMetabase/Lipostar

We are delighted to announce the new USA training session for 2017. Since we are covering many different topics and people may have variety interest we have thought of a system where the user can choose the topic that they would like to follow in the different sessions. We are covering in this training: Prediction tool for metabolism, metabolite identification expert tools, database, reporting and lipidomics. All the attendees will have access to all the material, but the training will be focused on the selection made in the subscribing form that will be sent upon request to training@moldiscovery.com.

Training date: 4th of June 2017 (Sunday before ASMS)

Place: Indianapolis (TBD)

Schedule: - 8:00-9:00 Welcome and introduction to Molecular Discovery

  • 10:00-13:00 Select one of the sessions from the options above

  • 13:00-14:00: Lunch

  • 14:00-17:00: Select another session from the options above

Contact: training@moldiscovery.com

Price: 500 $

Mandatory bring a computer to do the training

Session 1

MetaSite: Site of Metabolism prediction (3 hours)

  • Presentation (30 min): MetaSite theoretical presentation.
  • MetaSite hands on sessions ( 2h 30 min):
    • SoM prediction.
    • 32D.
    • Metadesign.
    • Metabolite prediction

Session 2

Mass-MetaSite (3 hours)

  • Presentation (45 min) Mass-MetaSite Theoretical presentation.

  • Mass-MetaSite hands on sessions (2 hours and 15 min.):

    • Different modes of action:
      • Standard.
      • GSH.
      • Peptide
      • Batch process: Sample list preparation

Session 3

Mass-MetaSite/WebMetabase interaction (3 hours)

  • Presentation ( 45 min): WebMetabase: User & Workgroups, protocol definition.

  • WebMetabase hands on session (2 hours and 15 min)

    • Protocol definition.
    • Batch processor.
    • Calibration lines.

Session 4

WebMetabase (I) (3 hours)

  • Presentation (45 min) WebMetabase: Approval process and analysis tools.

  • WebMetabase hands on session (2 hours and 15 min):

    • Approval process.
    • Déjà vu.
    • Kinetic analysis.
    • Analysis tools.

Session 5

WebMetabase (II) (3 hours)

  • WebMetabase Hands on session (3 hours)
    • Fragment Structure Edition
    • Fragmentation tree for parent compound
    • Processing unexpected metabolites
    • Manual Markush Edition
    • Metabolic pathway kinetic analysis
    • Peptides Mode.
    • Import/export experiments
    • Business intelligent Analysis tool
    • Chromatogram Browser: looking for non-detected peaks and reintegration.

Session 6

WebMetabase reporting (3 hours)

  • Report system
    • Jasper report system
    • WeebMetabase variables
    • Modify an existing template
    • Do a new template

Session 7

Lipostar: Lipodomic approach

Molecular Discovery at Late Stage Functionalization for Synthesis and Medicines

Dec. 5, 2016

Prof. Ismael Zamora will be at the Late Stage Functionalization for Synthesis and Medicines meeting on the 5th of December in Oxford, UK. We will present our work in the automatic structure elucidation and databasing solutions for Late stage functionalization chemistry.

Advanced Training at CPSA USA 2016

Sept. 26, 2016 - Sept. 27, 2016

We are going to host an advanced course on MetaSite, MassMetaSite and WebMetabase at the CPSA USA 2016 conference. If you are interested, please check the advanced training info and agenda

Molecular Discovery also hosted a session on Wednesday the 28th titled: Metabolite Identification and Databases: Industrial Workflows and Emerging Trends

Discussion Leader: Ismael Zamora, Molecular Discovery

Exploiting In Silico Techniques for Human Phase I Metabolism Prediction with Smartphone. Gabriele Cruciani, University of Perugia

Databasing Drug Metabolites to Influence the Design-Make-Test Drug Discovery Cycles. Christopher J Kochansky, Merck

Approaches for Small Molecule Metabolite ID in Discovery. Silvi A. Chacko, Bristol-Myers Squibb

Molecular Discovery at the ASMS in San Antonio - TX

May 30, 2016 - June 3, 2016

These are the presentations we have made this year at the ASMS conference

  1. Automatic calculation and layout of MS/MS fragmentation pathways Ismael Zamora(a), Blanca Serra(a) and Luca Morettoni(b). a. Lead Molecular design, S.L. (Spain) b. Molecular Discovery, Ltd (UK)
  2. Fitting kinetic equations derived from metabolic pathways to LC/MS-MS integrated peak areas. Guillem Plasencia(a), Ismael Zamora(a,b) a. Lead Molecular design, S.L. (Spain) b. Molecular Discovery, Ltd (UK)
  3. A MS approach to understand the most metabolically liable amide bonds in peptides. Ismael Zamora(a,b), Tatiana Radchennko(a,c) and Elisabeth Ortega-Carrasco(a). a. Lead Molecular design, S.L. (Spain) b. Molecular Discovery, Ltd (UK) c. Pompeu Fabra University (Barcelona-Spain)
  4. Peptide Metabolism: Identification of metabolite structures of GLP-1 receptor agonists in different in-vitro systems using high resolution mass spectrometry. Andreas Brink(a), Alessandra Piranha(a,b), Yves Siegrist(a), Aynur Ekicilier(a), Nicola Thum(a,c), Fabien Fontaine(d), Ismael Zamora(d), Marcel Gubler(a), SIlke Simon(a), Nicole Kratochwil(a), Simone Schadt(a) a. Drug Disposition & Safety, Pharmaceutical Sciences, Pharma Research and Early Development, Roche Innovation Center Basel F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland b. Royal Melbourne Institute of Technology, Melbourne, Australia c. School of Life Sciences, University of Applied Sciences and Arts
    Northwestern Switzerland d. Lead Molecular design, S.L. (Spain)

European MD User Meeting

May 4, 2016 - May 6, 2016

We are pleased to announce that the European Molecular Discovery User Meeting for MetaSite, Mass-MetaSite and WebMetaBase will be held during May 4-6 2016, at our location in Perugia, Italy. Come and join us to hear the latest advances in the field of Metabolism and Metabolite Identification from our development team and experts across the pharmaceutical industry.

Training Course on May in Barcelona

May 2, 2016 - May 4, 2016

We are glad to announce that a new training course will be held from 2nd to 4th of May 2016 in our site of Sant Cugat del Vallés, Barcelona. The training will touch all the different subjects that refers to our approach MetaSite/Mass-MetaSite/WebMetabase with both theoretical and practical sessions with hands on exercises

The training seats are limited, book yours as soon as possible.

training page

MetaSite/Mass-MetaSite/WebMetabase Training

Nov. 16, 2015, 8 a.m. - Nov. 17, 2015, 4 p.m.

The idea of the course is to touch all the different subjects that refers to our approach MetaSite/Mass-MetaSite/WebMetabase with both theoretical and practical sessions with hands on exercises. The training material will be adapted and personalized to each participant depending on level of knowledge of the tools and the interest.

The training seats are limited, book yours as soon as possible.

events page

MetaSite/Mass-MetaSite/WebMetabase Training

Sept. 7, 2015, 10 a.m. - Sept. 9, 2015, noon

We are planning two training events during 2015 in Barcelona, Spain. The idea of the course is to touch all the different subjects that refers to our approach MetaSite/Mass-MetaSite/WebMetabase with both theoretical and practical sessions with hands on exercises. The training material will be adapted and personalized to each participant depending on level of knowledge of the tools and the interest.

The training seats are limited, book yours as soon as possible.

events page

14th Scandinavian Symposium on Chemometrics

June 14, 2015 - June 17, 2015

official website

Molecular Discovery at the 63rd ASMS Conference on Mass Spectrometry & Allied Topics St. Louis, MO

June 1, 2015 - June 4, 2015

Molecular Discovery Ltd will participate at this meeting presenting several posters with scientific work in: GSH adduct formation, unknown compounds structure elucidation, metabolite identification for proteins, Mass-MetaSite with SWATH acquisition method.

Moreover, for the first time Molecular Discovery Ltd, will have a booth at the conference, where all the customers could come and get the state of the art for our software development.

Update An event report page is available

MetaSite/Mass-MetaSite/WebMatbase Training

May 4, 2015, 10 a.m. - May 6, 2015, noon

We are planning two training events during 2015 in Barcelona, Spain. The idea of the course is to touch all the different subjects that refers to our approach MetaSite/Mass-MetaSite/WebMetabase with both theoretical and practical sessions with hands on exercises. The training material will be adapted and personalized to each participant depending on level of knowledge of the tools and the interest.

The training seats are limited, book yours as soon as possible.

http://www.moldiscovery.com/training/

Molecular Discovery Ltd at CPSA-Shangai

April 15, 2015 - April 18, 2015

Molecular Discovery Ltd will participate at the CPSA Shangai meeting having a workshop in Mass-MetaSite usage with SWATH data acquisition mode.

Update: An event report page is avaliable