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
- Using AI to Derive Valuable Insights from Drug Discovery Data
Segall MD
EFMC International Symposium on Medicinal Chemistry, 4-8 Sept 2022 - Predicting Reactivity to Drug Metabolism: Beyond CYPs
Öeren M
ACS Fall, 21-25 August 2022, National Meeting and Expo - Guiding Anti malarial Optimisation using Deep Learning Imputation
Segall MD
ACS Fall, 21-25 August 2022, National Meeting and Expo - Accessible AI for Small Molecule Discovery Research
Mansley TE
SLAS 2022 International Conference and Exhibition - 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 - 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 making decisions using uncertain data
Champness EJ, , Segall MD - 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
- Imputation Versus Prediction and Applications in Drug Discovery
Matthew Segall1,Benedict Irwin1, Thomas Whitehead2, Gareth Conduit2
1 – Optibrium, UK, 2 – Intellegens, UK
RSC-CICAG symposium on Artificial Intelligence in Chemistry 2020 - Predicting pKa Using a Combination of Quantum and Machine Learning Methods
Peter Hunt, Layla Hosseini-Gerami, Tomas Chrien, Matthew Segall
Drug Discovery Chemistry 2020 - A Single Deep Learning Model for Confident Imputation of Heterogeneous Drug Discovery Endpoints
Benedict Irwin1, Julian Levell3, Thomas Whitehead2, Matthew Segall1, Gareth Conduit2
1 – Optibrium, UK, 2 – Intellegens, UK, 3 – Constellation Pharma, USA
Gordon Research Conference 2019, Mount Snow, USA - N-and S-Oxidation Model of the Flavin-containing Monooxygenases
Peter Walton, Mario Öeren, Peter Hunt, Matthew Segall
American Chemical Society National Meeting & Expo. in Orlando, Florida, 2019 - A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria
Montefiore B1, Klingler F2 and Foster NW1
1 – Optibrium, UK, 2 – BioSolveIT, Germany
2nd SCI/RSC Symposium and Exposition on Antimicrobial Drug Discovery, London, UK - Intuitive Workflow to Enumerate and Explore Large Virtual Libraries
Cooke A, Chisholm J, Champness ED, Hunt P, Mansley TE and Segall MD
ACS Spring 2018 National Meeting and Exposition, New Orleans, USA - Improved quantum mechanical model of P450-mediated aromatic oxidation
Foster NW, Leth R, Hunt P, Segall MD
21st North America ISSX Meeting 2017, Providence, USA - Supporting Compound Optimisation in Not-for-Profit and Academic Research
Segall MD1, Mansley TE1, Hunt P1, Chibale K2, Paquet T2, Duffy J3
1 – Optibrium, UK, 2 – H3D, SA, 3 – MMV, CH
RSC Cambridge Medicinal Chemistry Meeting, Camrbidge, UK - Closing the loop between synthesis and design: Balancing optimisation of potency with selectivity
Hunt P, Mansley TE, Champness EJ, Foster NW and Matthew Segall MD
ACS Fall 2017 National Meeting and Exposition, Washington DC, USA - 3D Modelling for the Masses: A universal Interface for Easy Access to Expertly Prepared 3D Models
Ahmed F, Mansley TE, Leeding C, Champness EJ, Hunt P and Segall MD
ACS Spring 2017 National Meeting and Exposition, 2nd-6th April 2017, San Francisco, USA - BSEP, MRP, AND DILI… Just a bad hand at Scrabble?
Hunt P, Foster NWF and Segall MD
11th International ISSX Meeting, June 2016, Busan, Korea - User-friendly Database Querying for Decision-Making in Drug Discovery
Leeding C, Champness EJ, Mills C*, Lemon, A*, Fenwick A$ and Segall MD
* – The Edge Software Consultancy Ltd, $ – Zoetis Inc.
Bio.IT World Conference and Expo ’16, 5-7 April 2016, Boston, USA - WhichP450: Predicting Which Cytochrome P450 Isoforms are involved in the Metabolism of a Xenobiotic
Tyzack JD, Foster NW, Hunt P, Segall MD
North American ISSX Meeting, 18-20 October 2015, Orlando, USA - Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism using Quantum Mechanical Simulations
Tyzack JD, Hunt P, Segall MD, Foster NW
19th North American ISSX / 29th JSSX Meeting, 19-23 October 2014, San Francisco, USA - Visualising Structured Compound Data in an Unstructured Way
Chisholm J, Leeding C, Champness E, Garcia H, Elliot A, Segall M
ACS Fall 2014 National Meeting & Exposition, August 2014, San Francisco, USA - Addressing Toxicity Risk when Designing and Selecting Compounds in Early Drug Discovery
Segall M, Barber C, Foster N
10th International ISSX meeting, October 2013, Toronto, Canada - Predictive Application of Bioisostere Transformations to Identify Novel, High Quality Compound Ideas
Chisholm J, Barnard J, Hayward, J, Segall M, Champness E, Leeding C, Garcia H, Yusof I
5th International Symposium on Advances in Synthetic and Medicinal Chemistry, May 2013, Moscow, Russia - Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism using Quantum Mechanical Simulations
Segall MD
ISSX, October 2011, Atlanta, GA, USA - Automatic Generation and Validation of QSAR Toxicity Models
Segall MD
ISSX, October 2011, Atlanta, GA, USA - Maximising compound value by making good decisions: How addressing cognitive biases could improve drug discovery
Segall MD, Chadwick A
MipTec, September 2010, Basel, Switzerland - Guiding Focused Design of Potent Leads with Improved Metabolic Stability
Matthew Segall
ISSX, September 2010, Istanbul, Turkey - Automatically Finding Drug Discovery ‘Rules of Thumb’
Tatsunori Hashimoto, Iskander Yosuf, Matthew Segall, Ed Champness
ISSX, September 2010, Istanbul, Turkey - Application of in Silico (ADMEnsa Interactive) and ADME/PK Assays in the Identification of New Chemical Entities(NCEs) for Pre-Clinical Evaluation
McCormick D, Champness E, Gola J
ISSX, October 2007, Sendai, Japan - Opening the ‘Black Box’: Interpreting in Silico Models to Guide Compound Design.
Segall MD, Champness E
Med Chem Europe. February 2007, Barcelona
How to
Stay in Touch
Follow us on LinkedIn or Twitter to catch our regular news, events and announcements – @Optibrium Ltd.
We are always happy to help with any questions you may have, so please feel free to contact us at [email protected]