Presentations

Relevant presentations and posters by current and former members of the Optibrium team. Take a look at the community pages to see copies of the various publications and presentations we’ve published.

Presentations
  • Imputation Versus Prediction and Applications in Drug Discovery
    Segall MD
    AI in Chemistry, 28-29 September 2020, Virtual Conference
  • Practical Application of Deep learning to Drug Discovery Project Data
    Segall MD
    Alpine Medicinal Chemistry Conference, 30 January – 3 February 2020, St. Anton, Austria
  • Practical Applications of Deep Learning to Imputation of Drug Discovery Data
    Irwin B
    AI3SD Network+ Conference, Winchester, UK, 2019
  • Mechanism and Prediction of UGT Metabolism
    Öeren M
    ACS National Meeting and Expo 2019, San Diego, USA
  • Predicting pKa Using a Combination of Quantum and Machine Learning Methods
    Segall MD
    12th International ISSX Meeting, Oregon, USA, 2019
  • N- and S-Oxidation Model of the Flavin-containing MonoOxygenases
    Walton P
    American Chemical Society National Meeting and Exposition 2019, Orlando, USA
  • A Single Deep Learning Model for Confident Imputation of Heterogeneous Drug Discovery Endpoints
    Segall MD
    Gordon Research Conference 2019, Mount Snow, USA
  • A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria
    Montefiore B
    2nd SCI/RSC Symposium on Antimicrobial Drug Discovery, 2018
  • Imputation of Protein Activity Data Using Deep Learning
    Segall MD
    “Streamlining Drug Discovery” Symposia and Exposition, Cambridge MA, USA
  • Hydrogen Bonding: Ab Initio Accuracy From Fast Interatomic Gaussian Approximation Potentials
    Öeren M
    ACS Fall 2018 National Meeting and Exposition, Boston, USA
  • Capturing and Applying Knowledge to Guide Compound Optimisation
    Champness E
    “Streamlining Drug Discovery” Symposia and Exposition, Shanghai, China; Tokyo, Japan
  • Intuitive Workflow to Enumerate and Explore Large Virtual Libraries
    Cooke A
    ACS Spring 2018 National Meeting and Exposition, USA
  • Capturing and Applying Knowledge to Guide Compound Optimisation
    Segall MD
    ACS Spring 2018 National Meeting and Exposition, USA
  • Translating Methods from Pharma to Fragrances and Flavours
    Mansley TE
    ACS Spring 2018 National Meeting and Exposition, USA
  • Integrated Cheminformatics to Guide Drug Discovery
    Champness ED
    ACS Fall 2017 National Meeting and Exposition, Washington DC, USA
  • Improved quantum mechanical model of P450-mediated aromatic oxidation
    Leth R
    ACS Fall 2017 National Meeting and Exposition, Washington DC, USA
  • Overcoming Psychological Barriers to Good Decision-Making in Drug Discovery
    Segall MD
    UK QSAR and Cheminformatics Group Spring 2017 Meeting, 26th April 2017, Jealot’s Hill, UK
  • Combining quantum and QSAR methods for prediction of acid dissociation constants
    Hosseini-Gerami L
    ACS Spring 2017 National Meeting and Exposition, 2nd-6th April 2017, San Francisco, USA
  • Supporting Compound Optimisation in Not-for-Profit and Academic Research
    Segall MD
    ACS Spring 2017 National Meeting and Exposition, 2nd-6th April 2017, San Francisco, USA
  • Confidently Targeting High Quality Hits from High-Throughput Screening
    Segall MD
    ACS Spring 2017 National Meeting and Exposition, 2nd-6th April 2017, San Francisco, USA
  • Data visualization: Saying it all in a bite-sized chunk
    Champness EJ
    ACS Spring 2017 National Meeting and Exposition, 2nd-6th April 2017, San Francisco, USA
  • Seamless integration of 3D structure-based design and 2D structure-activity relationships to guide medicinal chemistry
    Segall MD
    3rd Drug Discovery Re-Invented Conference, 21st-24th February 2017, Cancun, Mexico
  • Predicting interactions of compounds and metabolites with toxicity-associated targets
    Hunt P
    ACS Fall 2016 National Meeting and Exposition, 21st-25th August 2016, Philadelphia, USA
  • Which P450: Predicting which cytochrome P450 isoforms are involved in the metabolism of a xenobiotic
    Leth R
    The UK-QSAR Spring 2016 Joint meeting with Physchem Forum, 15th-16th March 2016, Stevenage, UK
  • Closing the loop between synthesis and design: Helping chemists to use all the information in compound optimization
    Mansley TE
    ACS Spring 2016 National Meeting and Exposition, 13th-17th March 2016, San Diego, USA
  • Bridging the dimensions: Seamless integration of 3D structure-based design and 2D structure-activity relationships to guide medicinal chemistry
    Segall MD
    ACS Spring 2016 National Meeting and Exposition, 13th-17th March 2016, San Diego, USA
  • Sometimes the mountain has to move…but you cannot let it realise it’s happening
    Champness EJ
    ACS Spring 2016 National Meeting and Exposition, 13th-17th March 2016, San Diego, USA
  • Which P450: Predicting which cytochrome P450 isoforms are involved in the metabolism of a xenobiotic
    Hunt P
    ACS Spring 2016 National Meeting and Exposition, 13th-17th March 2016, San Diego, USA
  • Gaussian processes: We demand rigorously defined areas of uncertainty and doubt
    Champness EJ
    ACS Spring 2016 National Meeting and Exposition, 13th-17th March 2016, San Diego, USA
  • Data visualization: New directions or just familiar routes?
    Chamness EJ
    ACS Fall 2015 National Meeting & Exposition, 16-20 August, 2015, Boston, USA
  • Modeling ABC transporters as potential DILI targets
    Segall MD
    ACS Fall 2015 National Meeting & Exposition, 16-20 August, 2015, Boston, USA
  • Quantum mechanical models of P450 metabolism to guide optimization of metabolic stability
    Segall MD
    ACS Spring 2015 National Meeting & Exposition, 22-26 March, 2015, Denver, USA
  • Similarity to SAR -Interactive navigation of similarity relationships to guide optimization
    Segall MD
    ACS Spring 2015 National Meeting & Exposition, 22-26 March, 2015, Denver, USA
  • Quantum mechanical models of P450 metabolism to guide optimization of metabolic stability
    Segall MD
    Drug Discovery USA 2015 – Advances in Drug Discovery and Design, 9-11 February, 2015, Baltimore, USA
  • Addressing Toxicity Risk When Designing and Selecting Compounds in Early Drug Discovery
    Champness EJ
    Congress of Medichem, 18-20 November 2014, Suzhou, China
  • Viewing Structured Compound Data in an Unstructured Way
    Champness EJ
    International Drug Discovery Science & Technology, 18-20 November 2014, Suzhou, China
  • The challenges of decision making using uncertain data
    Champness EJ
    ACS Fall 2014 National Meeting & Exposition, 10-14 August, 2014, San Francisco, USA
  • Improving the Chance of Success Where an Outcome Can’t be Predicted
    Segall MD
    ACS Fall 2014 National Meeting & Exposition, 10-14 August, 2014, San Francisco, USA
  • Predictive Application of Bioisostere Transformations to Identify Novel High Quality Compound Ideas
    Champness EJ
    ACS Spring 2014 National Meeting & Exposition, 16-20 March, 2014, Dallas, USA
  • Addressing Toxicity Risks with Designing and Selecting Compounds in Early Drug Discovery
    Segall MD
    Fusion Enabling Future Pharma, 9-12 July, 2014, Chicago, USA
  • Advances in Multi-Parameter Optimisation: Targeting the ‘best’ profile for your project’s objectives
    Champness EJ
    ACS Spring 2014 National Meeting & Exposition, 16-20 March, 2014, Dallas, USA
  • Addressing Toxicity Risk when Designing and Selecting Compounds in Early Drug Discovery
    Champness EJ
    ACS Spring 2014 National Meeting & Exposition, 16-20 March, 2014, Dallas, USA
  • (Quantitative) Structure-Activity Relationships: Guiding compound design and selection
    Segall MD
    OpenEye CUP XIV, 5-5 March, 2014, Santa Fe, USA
  • Finding and Applying Rules for Successful Drug Discovery
    Champness EJ
    BIT’s 4th Annual International Congress of Medichem – 2013, 13-16 November, 2013, Haikou, China
  • Multi-parameter Optimization in Drug Discovery: Quickly targeting compounds with a good balance of properties
    Segall MD
    Select Biosciences, ADME and Toxicology 2013, 30-31 May, 2013, New Delhi, India
  • Finding and Applying Rules for Successful Drug Discovery
    Segall MD
    GTC 7th Annual Drug Design and Medicinal Chemistry, 8-10 May 2013, Boston, USA
  • How to strike the right balance of chemical and biological properties for your compound in discovery?
    Segall MD
    Scinovo, Unlocking the Value of Drug Candidates, 23 April 2013, Stevenage, UK
  • Finding Multi-parameter Rules for Successful Optimization
    Segall MD, Yusof I, Champness EJ
    ACS National Spring Meeting 2013, New Orleans, LA, USA
  • Exploring the chemical space of screening results
    Champness EJ, Segall MD, Leeding C, Chisholm J, Yusof I, Martinez H, Foster N
    ACS National Spring Meeting 2013, New Orleans, LA, USA
  • Multi-parameter Optimisation in Drug Discovery: Quickly Targeting Compounds with a Good Balance of Properties
    Segall MD
    BIT IDDST 2012, Nanjing, China
  • Relative Drug Likelihood: Going beyond drug-likeness
    Segall MD, Yusof I
    ACS National Fall Meeting 2012, Philadelphia, PA, USA
  • MPO for the masses: Practical application of multi-parameter optimisation to guide compound design and selection
    Champness EJ, Segall MD
    ACS National Fall Meeting 2012, Philadelphia, PA, USA
  • Comprehensive comparison of automatically generated QSAR models of target potency
    Segall MD, Gola J (Insylix), Lariviere D, Champness EJ, Leeding C, Yusof I, Chisholm J
    ACS National Spring Meeting 2012, San Diego, CA, USA
  • Can we really do computer-aided drug design?
    Segall MD
    ACS National Spring Meeting 2012, San Diego, CA, USA
  • Psychology of Drug Discovery: Overcoming barriers to good decision-making
    Segal, MD
    Zing Medicinal Chemistry Conference, Lanzarote, 2012
  • Overcoming psychological barriers to good decision-making in drug discovery
    Segall, MD
    Keystone Symposium, Addressing the Challenges of Drug Discovery 2011, Tahoe City, CA, USA
  • Multi-parameter Optimisation in Drug Discovery: Quickly targeting compounds with a good balance of properties
    Segall, MD
    Elrig Drug Discovery 2011, September 2011, Manchester, UK
  • Guided Application of Med Chem Rules to Generate ‘Good’ Ideas
    Segall, MD
    ACS Spring Meeting, March 2011, Anaheim, CA, USA
  • Making Priors a Priority
    Segall, MD
    ACS Spring Meeting, March 2011, Anaheim, CA, USA
  • Automatically Finding Drug Discovery ‘Rules of Thumb’
    Tatsunori Hashimoto, Matthew Segall and Ed Champness
    Euro QSAR, September 2010, Rhodes, Greece
  • Exploring Project Spaces to Quickly Identify High Quality Compounds
    Champness EJ, Segall MD
    MipTec, September 2010, Basel, Switzerland
  • Finding drug discovery “rules of thumb” with bump hunting
    Hashimoto T, Segall MD
    ACS Fall Meeting, August 2010, Boston, MA, USA
  • Psychological barriers to good decision-making: How addressing cognitive biases could improve drug discovery
    Segall MD, Chadwick A
    ACS Spring meeting, March 2010, San Francisco, CA, USA
  • Visual analyses for guiding compound selection and design
    Champness EJ
    ACS Spring meeting, March 2010, San Francisco, CA, USA
  • Guiding the Decision-Making Process to Identify High Quality Compounds
    Segall MD, Champness E, Obrezanova O, Leeding C
    ISSX North American meeting, October 2009, Baltimore, USA
  • Enabling Interactive Multi-Objective Optimization for Drug Discovery Scientists
    Champness EJ
    BeLive IT, October 2009, Brussels, Belgium
  • Drug discovery – Why gamble when you can count cards?
    Champness EJ
    Bio-IT World Europe, October 2009, Hannover, Germany
  • BioInformatics and Drug Discovery-“StarDrop” Drug Discovery Platform
    Segall MD
    Tennessee Biotechnology Association, September 2009, Nashville, TN, USA
  • Automated QSAR Modeling to Guide Drug Design
    Obrezanova O, Segall MD
    ACS National Meeting, Spring 2009, Salt Lake City, UT, USA
  • Automated QSAR Modeling to Guide Drug Design
    Obrezanova O, Segall MD, Gola JMR, Champness EJ
    Zing Computational Chemistry Meeting, March 2009, Antigua
  • Automatic QSAR Modeling of Blood-Brain Barrier Penetration by Gaussian Processes Method
    Obrezanova O, Gola JMR, Champness EJ, Segall MD
    eCheminfo Latest Advances in Drug Discovery Informatics, October 2008, Philadelphia, PA, USA
  • Multiparameter Optimisation: Achieving Balance with Confidence
    Segall MD
    MipTec, October 2008, Basel, Switzerland
  • ADMET Optimization and in Silico Drug Discovery
    Segall MD
    IBM Life Sciences Modeling & Simulation Summit, September 2008, Amagi Homestead, Japan
  • Turning uncertain, multivariate data into effective decisions
    Segall MD
    AAPS Drug Discovery Strategies and Critical Issues for Clinical Candidate Selection, May 2008, South San Francisco
  • From Drug Discovery to Drug Design: Uncertain models to certain success?
    Segall MD
    ADMET Europe, February 2008, Stockholm, Sweden
  • From Drug Discovery to Drug Design: Uncertain models to certain success?
    Segall MD
    ACS Western Regional Meeting, October 2007, San Diego, CA, USA
  • Gaussian Processes: A method for automatic QSAR and ADME modelling
    Obrezanova O, Gola J, Segall M
    ACS Fall Meeting, August 2007, Boston, MA, USA
  • Predictive ADME Models in Drug Discovery: Can You Trust Them? Can You Afford Not To?
    Beresford A
    Med Chem USA, October 2007, Boston, MA, USA
  • Gaussian Processes: A method for automatic QSAR and ADME modelling
    Obrezanova O, Gola J, Segall M
    UK QSAR, October 2007, Stevenage, UK
  • Automatic Model Generation.
    Gola JMR, Obrezanova O
    4th Joint Sheffield Conference on Chemoinformatics, June 2007, Sheffield, UK
  • The Journey from Drug Discovery to Drug Design: How far have we travelled?
    Segall MD
    SMI in Silico ADMET, May 2007, London, UK
  • Opening the “black box”: Interpreting in silico models to guide compound design.
    Champness E
    ACS Spring Meeting, March 2007, Chicago, IL, USA
  • Why are we Still Doing Drug Discovery?
    Segall MD
    ACS Spring Meeting, March 2007, Chicago, IL, USA
  • ADME Screening: High Throughput vs High Intelligence.
    Beresford AP
    Med Chem Europe, February 2007, Barcelona, Spain
Posters

 

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