Publications & Presentations
In this section we post selections of work that the Optibrium team and others have presented or published.
We don’t have an automatic way for you to upload your own articles to this section but if you have any publications or presentations you think might be of interest to other users (it doesn’t have to be about Optibrium’s products) then please get in touch and we’ll help get it posted here for you.
Imputation of sensory properties using deep learning – ACS Spring 22
Presented by Dmitriy Chekmarev (IFF) and Samar Mahmoud (Optibrium), on 20 March 2022 at the ACS National Meeting and Exposition, ... Read More
Imputation of Sensory Properties Using Deep Learning
Abstract Predicting the sensory properties of compounds is challenging due to the subjective nature of the experimental measurements. ... Read More
Innovate UK Funded Project Results in Next-Generation AI Drug Discovery Technology
International Pharmaceutical Industry : Spring 2021 Vol 13:1 Introduction A promise of Artificial Intelligence (AI) is that it will ... Read More
Deep Imputation on Large-Scale Drug Discovery Data
Preprint Paper. Abstract More accurate predictions of the biological properties of chemical compounds would guide the selection and ... Read More
Data Imputation through Deep Learning
This article was published in Innovations in Pharmaceutical Technology magazine, Autumn/Winter 2020 Data Imputation through Deep ... Read More
Guiding Drug Optimisation Using Deep Learning Imputation and Compound Generation
International Pharmaceutical Industry : Summer 2020 Vol 12:2 Introduction The use of machine learning (ML) methods is now commonplace ... Read More
Predicting Reactivity to Drug Metabolism: Beyond P450s – Modelling FMOs and UGTs Publication
Abstract We present a study based on density functional theory calculations to explore the rate limiting steps of product formation for Read More
Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data
Preprint Paper. Abstract Contemporary deep learning approaches still struggle to bring a useful improvement in the field of drug ... Read More
AI Advances Healthcare Research
Harnessing AI for drug discovery applications will significantly speed the identification of promising drug candidates, believes Matt ... Read More
Predicting pKa Using a Combination of Quantum Mechanical and Machine Learning Methods
Journal of Chemical Information and Modeling. Publication Date (Web):May 1, 2020 Peter Hunt1, Layla Hosseini-Gerami2, Tomas Chrien1, ... Read More
Augmented Chemistry
Whether you are working in pharmaceuticals, agrochemicals or other chemistry-related R&D, Augmented Chemistry™ software and ... Read More
Practical Applications of Deep Learning to Imputation of Drug Discovery Data
Presented by Ben Irwin, on 28 August 2019 at the ACS National Meeting and Exposition in San Diego, USA Presentation Overview Problems ... Read More
N- and S-Oxidation Model of the Flavin-containing Monooxygenases
This poster was presented at the Eighth Joint Sheffield Conference on Chemoinformatics; 17-19 June 2019 Peter Walton, Mario Öeren, ... Read More
Imputation of Assay Bioactivity Data using Deep Learning
This paper was printed in the Journal of Chemical Information and Modeling. Imputation of Assay Bioactivity Data Using Deep ... Read More
Bigfoot, the Loch Ness Monster, and Halogen Bonds
At the 2018 Streamlining Drug Discovery Symposium in San Diego, David Lawson treated us to this illuminating presentation entitled ... Read More
A Novel Scoring Profile for the Design of Antibacterials Active Against Gram-Negative Bacteria
At the 2nd SCI/RSC Symposium on Antimicrobial Drug Discovery, 12-13 November 2018, Bailey Montefiore, Optibrium - Franca Klingler, ... Read More
Imputation of Protein Activity Data Using Deep Learning Presentation
At the US Symposia, Streamlining Drug Discovery 2018 in Cambridge MA, Matthew Segall from Optibrium and Tom Whitehead from Intellegens ... Read More
WaterSwap to Assess Target Druggability
At the 2018 Streamlining Drug Discovery Symposium in San Diego and San Francisco, Adam Kallel gave an insightful presentation on ... Read More
Using AI to Improve the Safety of New Drug Candidates
On 18 October 2018, at the Streamlining Drug Discovery Symposium in Cambridge MA, Nigel Greene gave this fascinating presentation on ... Read More
Two Decades under the Influence of the Rule of Five and the Changing Properties of Approved Oral Drugs
This paper appeared in Journal of Medicinal Chemistry, September 13, 2018. Abstract Two decades have passed since the rule of five ... Read More
Antimalarial Lead-Optimisation Studies on a 2,6-Imidazopyridine Series within a Constrained Chemical Space To Circumvent Atypical Dose−Response Curves against Multidrug Resistant Parasite Strains
This paper appeared in Journal of Medicinal Chemistry, September 26, 2018. Abstract A lead-optimization program around a ... Read More
High-Quality Hits from High-Throughput Screens
This paper appeared in Genetic Engineering & Biotechnology News, October 15, 2018. Abstract When analysing the results from a high ... Read More
Hydrogen Bonding: Ab Initio Accuracy From Fast Interatomic Gaussian Approximation Potentials
Mario Öeren gave this presentation at the ACS Fall 2018 National Meeting & Exposition held in Boston, USA. Abstract Non-covalent, ... Read More
Library Design for Collaborative Drug Discovery: Expanding Druggable Chemogenomic Space
Dr Kazuyoshi Ikeda, Keio University, gave this presentation at the "Streamlining Drug Discovery" symposium held in Tokyo, Japan on 5 ... Read More
Robotic Drug Discovery: An Automated Design and Synthesis System to Boost SAR Investigations
Dr Tsukasa Ishihara, National Institute of Advanced Industrial Science and Technology (AIST), gave this presentation at the ... Read More
Three Key Factors for Success in Molecular Design: Fast, Visual, Easy
Dr Marcus Gastreich, BioSolveIT, gave this presentation at the "Streamlining Drug Discovery" symposia held in Shanghai, China on 31 May Read More
Capturing and Applying Knowledge to Guide Compound Optimisation Presentation
Ed Champness, gave this presentation at the "Streamlining Drug Discovery" symposia held in Shanghai, China on 31 May 2018 and Tokyo, ... Read More
Genetic Toxicology: Progress on International Test Guidelines and New Methods
Dr Yan Chang, National Shanghai Center for New Drug Safety Evaluation and Research, gave this presentation at the "Streamlining Drug ... Read More
Theoretical Studies of G-Protein-Coupled Receptors
Dr Xianqiang Sun, Guangzhou Medical University/ Wuxi Apptec, gave this presentation at the "Streamlining Drug Discovery" symposium held Read More
In Silico Approaches in Genetic Toxicology: Progress and Future
Dr Masamitsu Honma, National Institute of Health Science, gave this presentation at the "Streamlining Drug Discovery" symposium held in Read More
A Practical View of Structure Activity Relationship (SAR) Analysis in Novartis Shanghai
Dr Zhengtian Yu and Dr Sean Xiao, Novartis, gave this presentation at the "Streamlining Drug Discovery" symposium held in Shanghai, ... Read More
Poster: Intuitive Workflow to Enumerate and Explore Large Virtual Libraries
This poster by Matthew D Segall, Aishling Cooke, James Chisholm, Edmund Champness, Peter Hunt and Tamsin Mansley was presented at the ... Read More
Translating Methods from Pharma to Fragrances and Flavours
Tamsin Mansley gave this presentation at the ACS National Spring Meeting 2018 in New Orleans. Abstract The pharma sector has generated ... Read More
Deep Learning and Chemistry
At our 2018 Drug Discovery Consultants' Day, Professor Bobby Glen of the University of Cambridge gave an excellent overview of ... Read More
Imputation of Protein Activity Data using Deep Learning Presentation 2
At Optibrium's 2018 Drug Discovery Consultants' Day, Dr Gareth Conduit from University of Cambridge and Intellegens Ltd. described ... Read More
Pistoia Alliance AI/Deep Learning Projects and Community
At our Drug Discovery Consultants' Day in March 2018, Nick Lynch gave an overview of the Pistoia Alliances' projects and community on ... Read More
Preprint: WhichP450
This paper appears in J. Comput.-Aided Mol. Des. and describes the underlying methods and validation of the new model predicting the ... Read More
Discovery Decisions – Collaborating in Data Management
This paper appeared in the Winter 2018 edition of EBR. Abstract From initial hit to development candidate, drug discovery is an ... Read More
Driving Discovery – Predicting P450 Metabolism
This paper appeared in the Autumn 2017 edition of EBR. Abstract Cytochrome P450 (P450) enzymes are responsible for almost 80% of drug ... Read More
Poster: Closing the loop between synthesis and design: Balancing optimisation of potency with selectivity
This poster by Peter Hunt, Tamsin Mansley, Edmund Champness, Nicholas Foster & Matthew Segall was presented at the ACS Fall 2017 ... Read More
Integrated Cheminformatics to Guide Drug Discovery
Ed Champness gave this presentation at the ACS Fall 2017 National Meeting & Exposition held in Washington DC, USA. Abstract A ... Read More
Poster: Supporting Compound Optimisation in Not-for-Profit and Academic Research
This poster by Matthew Segall1, Tamsin Mansley1, Peter Hunt1, Kelly Chibale2, Tanya Paquet2, James Duffy3 was presented at the RSC ... Read More
Improved quantum mechanical model of P450-mediated aromatic oxidation
Rasmus Leth gave this presentation at the ACS Fall 2017 National Meeting & Exposition held in Washington DC, USA. Abstract The ... Read More
Poster: Improved quantum mechanical model of P450-mediated aromatic oxidation
Nick Foster presented this poster at the 21st North America ISSX Meeting 2017 held in Providence, USA. Abstract The Cytochrome P450 ... Read More
Continuing the public benefit of the Carcinogenic Potency Database (CPDB)
Dr Nik Marchetti, Lhasa Ltd, gave this presentation at "Streamlining Drug Discovery" symposium held in Cambridge UK on 18 May ... Read More
Docking – old hat or hats off
Dr Christian Lemmen, BioSolveIT, gave this presentation at the "Streamlining Drug Discovery" symposiums held in San Diego, CA, USA on ... Read More
Resolving the question of on- or off-target toxicity – a case study
Dr Joachim Rudolph, Genentech, gave this presentation at "Streamlining Drug Discovery" symposium held in San Diego, AA, USA on 21 April Read More
Lead Identification: Where Science Meets Art
Dr Mehran Jalaie, Pfizer, gave this presentation at "Streamlining Drug Discovery" symposium held in San Diego, CA, USA on 21 April ... Read More
Data visualization: Saying it all in a bite-sized chunk
Ed Champness gave this presentation at the ACS Spring 2017 National Meeting & Exposition held in San Diego, USA. Abstract We often ... Read More
Confidently Targeting High Quality Hits from High-Throughput Screening
Matt Segall gave this presentation at the ACS Spring 2017 National Meeting & Exposition held in San Diego, USA. Abstract When ... Read More
Poster: 3D Modelling for the Masses: A Universal Interface for Easy Access to Expertly Prepared 3D Models
This poster by Fayzan Ahmed, Tamsin Mansley, Chris Leeding, Edmund Champness, Peter Hunt & Matthew Segall was presented at the ACS ... Read More
Combining quantum and QSAR methods for prediction of acid dissociation constants
Layla Hosseini-Gerami1,2, Rasmus Leth1, Peter Hunt1, Matthew Segall1. 1 Optibrium Limited, Cambridge, UK2 University of Leeds, Leeds, ... Read More
Poster: BSEP, MRP, AND DILI… Just a bad hand at Scrabble?
This poster was presented by Nick Foster at the 11th International ISSX Meeting, Busan, Korea in June 2016 Abstract Cholestatic ... Read More
Crystal structures, binding interactions, and ADME evaluation of brain penetrant N-substituted indazole-5-carboxamides as subnanomolar, selective monoamine oxidase B and dual MAO-A/B inhibitors
This paper was recently accepted by EurJMedChem and describes the use of SeeSAR and StarDrop's ADME models to guide the design of ... Read More
Practical Applications of Matched Series Analysis
This paper, co-authored with our colleagues at NextMove Software, has just been accepted for publication in Future Med. Chem. and ... Read More
Avoiding Missed Opportunities by Analysing the Sensitivity of our Decisions Article
We've just submitted this article that describes how we can consider the impact of the compound selection criteria we choose on the ... Read More
Predicting interactions of compounds and metabolites with toxicity-associated targets
Peter Hunt gave this presentation at the ACS Fall 2016 National Meeting & Exposition held in Philadelphia, USA. Abstract We ... Read More
Preprint: Predicting Regioselectivity and Lability of P450 Metabolism
This recently submitted preprint describes the underlying methods, validation and example applications of the most recent models of ... Read More
Medicinal Chemistry is an art, when you don’t understand the data
Dr Jeremy Edmunds, Abbvie, gave this presentation at "Streamlining Drug Discovery and Development" held in Cambridge, MA, USA on 11 ... Read More
TB Alliance Drug Discovery and Development: Harnessing Global Resources to Address a Global Disease
Dr Chris Cooper, TB Alliance, gave this presentation at "Streamlining Drug Discovery and Development" held in San Francisco, CA, USA on Read More
Structure Guided Design and Optimization of Selective Kinase Inhibitors from Fragment Starting Points
Dr Steve Woodhead, Takeda, gave this presentation at "Streamlining Drug Discovery and Development" held in San Francisco, CA, USA on 14 Read More
Cheminformatics from the end-user perspective: Past, present and future
Dr Paul Greenspan, Takeda, gave this presentation at "Streamlining Drug Discovery and Development" held in Cambridge, MA, USA on 11 ... Read More
Speeding up and improving the Identification of a potent B2 agonist as a growth promoter for cattle
Dr Ashley Fenwick, Zoetis, gave this presentation at "Streamlining Drug Discovery and Development" held in Cambridge, MA, USA on 11 ... Read More
User-friendly Database Querying for Decision-Making in Drug Discovery
This poster was presented by Chris Leeding, Ed Champness, Chris Mills*, Andrew Lemon*, Ashley Fenwick$ and Matt Segall at BioIT World ... Read More
Webinar: The Magic Behind SeeSAR
Read the presentation "The Magic Behind SeeSAR™: Visual, Interactive 3D Lead Optimisation for Anyone" from the joint ... Read More
Bridging the dimensions: Seamless integration of 3D structure-based design and 2D structure-activity relationships to guide medicinal chemistry
Matt Segall gave this presentation at the ACS Spring National Meeting & Exposition held in San Diego, USA on 13th March ... Read More
Gaussian processes: We demand rigorously defined areas of uncertainty and doubt
Ed Champness gave this presentation at the ACS Spring National Meeting & Exposition held in San Diego, USA on 16th April ... Read More
Closing the Loop Between Synthesis and Design
Tamsin Mansley gave this presentation at the ACS Spring National Meeting & Exposition held in San Diego, USA on 13th March ... Read More
When Two are not Enough: Lead optimization beyond matched pairs
This article, co-authored with Noel O'Boyle and Roger Sayle of NextMove Software, was published in Drug Discovery World, Fall 2015 and ... Read More
Data visualization: New directions or just familiar routes?
Ed Champness gave this presentation at the ACS Fall 2015 National Meeting & Exposition held in Boston, USA on 19th August ... Read More
Modeling ABC transporters as potential DILI targets
Matt Segall gave this presentation at the ACS Fall 2015 National Meeting & Exposition held in Boston, USA on 16th August ... Read More
Webinar: Quantum mechanical models of P450 metabolism
Read the presentation "Quantum mechanical models of P450 metabolism to guide optimization of metabolic stability" from the Webinar on ... Read More
Webinar: Beyond Matched Pairs
Read the presentation "Beyond Matched Pairs: Applying Matsy to predict new optimisation strategies" at the joint NextMove ... Read More
The Challenges of Making Decisions Using Uncertain Data
We've recently submitted this paper on the challenges of using uncertain experimental data to make confident decisions on the selection Read More
Analyzing Selectivity Through Multi-dimensional Activity Cliff Analysis
Dr Tim Cheeseright, Cresset, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" held in ... Read More
Understanding Compound Quality
Dr Paul Leeson, Paul Leeson Consulting Ltd, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" ... Read More
Predicting Adverse Drug Reactions: What Works and What Doesn’t
Dr Nigel Green, Pfizer, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" held in Cambridge, ... Read More
Modeling of Chemical and Physical Stability of Pharmaceuticals
Dr Yuriy Abramov, Pfizer, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" held in Cambridge, ... Read More
Predicting Metabolites – Enhancing an Expert System with Machine Learning
Dr Christopher Barber, Lhasa Limited, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" held in Read More
Development of a Drug Discovery Simulation Laboratory Exercise in the Pharmaceutical Sciences Graduate Program Curriculum
Dr Chase Smith, Massachusetts College of Pharmacy and Health Sciences, gave this presentation at the "Guiding Optimal Compound Design ... Read More
Improving the Plausibility of Success in Drug Discovery with the Use of Inefficient Metrics
Dr Mike Shultz,Novartis, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" held in Cambridge, ... Read More
Practical Application of Multi-Parameter Optimization to Guide Successful Drug Discovery
Dr Matt Segall, Optibrium, gave this presentation at the "Guiding Optimal Compound Design and Development Symposium" held in Cambridge, Read More
Development of a Structure Generator to Explore a Target Area on Chemical Spaces
Dr Kimita Funatsu gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan ... Read More
Knowledge-based Small Molecule and Antibody Design Strategies
Mark Swindells gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan on ... Read More
Quantum mechanical models of P450 metabolism to guide optimization of metabolic stability Presentation
Matt gave this presentation at "Drug Discovery USA 2015 - Advances in Drug Discovery and Design" Abstract In this presentation we will ... Read More
Preprint: Breaking Free from Chemical Spreadsheets
This article appeared in Drug Discov. Today 20(9) pp. 1093-1103 (2015) and explores the benefits of a more intuitive and flexible ... Read More
Poster: Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism using Quantum Mechanical Simulations
Jon Tyzack presented this poster at the joint ISSX/JSSX North America meeting in October 2014. Abstract: Optibrium™, as part of the ... Read More
Beyond Matched Pairs
Noel O'Boyle of NextMove Software gave this presentation "Beyond Matched Pairs: Using matched series for activity prediction" at our ... Read More
Structure-based drug discovery in Shanghai Hengrui
Dr Qiyue (Jerry) Hu gave this presentation at the International Symposium on Compound Design Technologies held in Shanghai, China on 21 Read More
Integrated predictive ADME tools for optimising exposure and safety in drug discovery and development
Dr Jianling Wang gave this presentation at the International Symposium on Compound Design Technologies held in Shanghai, China on 21 ... Read More
Novel lead optimization strategy of BACE I inhibitors for the treatment of Alzheimer’s disease by QSAR and PBPK modeling
This poster was presented by Jinju Byeon, Professor Young Shin and co-authors from Chungnam National University at the 2014 ... Read More
The challenges of decision making using uncertain data
Ed Champness gave this presentation at the ACS FAll 2014 National Meeting & Exposition held in San Francisco, USA on 10th August ... Read More
Improving the Chance of Success Where an Outcome Can’t be Predicted
Matt Segall gave this presentation at the ACS Fall 2014 National Meeting & Exposition held in San Francisco, USA on 10ᵗʰ August ... Read More
Visualising Structured Compound Data in an Unstructured Way
This Poster was presented at the ACS Fall 2014 National Meeting & Exposition held in San Francisco, USA on 12th August ... Read More
Preprint: Advances in Multi-parameter Optimisation Methods for de Novo Drug Design
This review article has just been accepted by Expert Opinion in Drug Discovery and discusses recent developments in the methods and ... Read More
Addressing Toxicity Risk when Designing and Selecting Compounds in Early Drug Discovery Presentation
Ed Champness gave this presentation at the ACS Spring 2014 National Meeting & Exposition held in Dallas, USA on 19th March ... Read More
Predictive Application of Bioisostere Transformations to Identify Novel High Quality Compound Ideas
Ed Champness gave this presentation at the ACS Spring 2014 National Meeting & Exposition held in Dallas, USA on 17th March ... Read More
Advances in Multi-Parameter Optimisation: Targeting the ‘best’ profile for your project’s objectives
Ed Champness gave this presentation at the ACS Spring 2014 National Meeting & Exposition held in Dallas, USA on 16th March ... Read More
The Significance of Protein Structure Data Set Choices for in-silico Drug Discovery: Design of BACE1 Inhibitors
Dr Yoshio Hamada gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan ... Read More
Matched Molecular Pair and Activity Cliffs: the Next Dimension
Tim Cheeseright gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan on Read More
New, Transparent, Statistical Approaches to Toxicity Prediction
Thierry Hanser gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan on ... Read More
Linear Expression by Representative Energy Terms: A Novel QSAR Procedure Using Theoretical Computations on Protein-Ligand Complexes
Dr Hiroshi Chuman gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan ... Read More
ChEMBL an Open Data Resource of Medicinal Chemistry and Patent Data
John Overington gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan on Read More
Finding and Applying Multi-Parameter Rules to Guide Successful Drug Discovery
Matt Segall gave this presentation at the International Symposium on Compound Design Technologies held in Tokyo and Osaka, Japan on 19 ... Read More
Preprint: Finding the Rules for Successful Drug Optimization
We recently submitted this article, co-authored with Nigel Greene and Falgun Shah of Pfizer's compound safety prediction group. In the Read More
Preprint: Addressing Toxicity Risk when Designing and Selecting Compounds in Early Drug Discovery
We've just submitted this article, co-authored with Chris Barber, CSO of Lhasa Limited. In it, we discuss how application of expert ... Read More
Applying Bioisosteric Transformations to Predict Novel, High Quality Compounds
In this publication we describe how the principle of bioisosterism can be applied, in combination with predictive modelling and ... Read More
Implementation of multi-criteria decision making (MCDM) tools in early drug discovery processes
Marie Ledecq from UCB Pharma gave this presentation at the ACS National Spring Meeting 2013. Abstract The current trend in medicinal ... Read More
Exploring the chemical space of screening results
Ed Champness gave this presentation at the ACS National Spring Meeting 2013. Abstract When faced with the results from a screening ... Read More
Knowledge based prediciton of toxicity
David Watson gave this presentation at the "Addressing toxicity in drug discovery" workshop during the ACS National Spring Meeting ... Read More
Finding Multi-parameter Rules for Successful Optimization
Matt gave this presentation at the ACS National Spring Meeting 2013 in New Orleans. Abstract Multi-parameter optimization (MPO) is ... Read More
Protein-Protein Interactions and Inhibitors
Alan Naylor led a stimulating discussion on drug discovery targeting inhibition of protein-protein interactions at our 2012 Drug ... Read More
QSAR Modelling of HLM Stability
This talk was presented by Dr Alexey Zakharov at the American Chemical Society 2012 Fall Meeting in Philadelphia. Abstract The most ... Read More
Preprint: Considering the Impact of ‘Drug-like’ Properties on the Chance of Success
This paper was published in Drug Discovery Today 18(13-14), pp. 659-666 (DOI 10.1016/j.drudis.2013.02.008). In the paper we review the ... Read More
Decision Support in Discovery through StarDrop
Dr Vijay Gombar gave this presentation at the StarDrop User Group Meeting and Workshop during the ACS National Fall Meeting ... Read More
Comprehensive comparison of automatically generated QSAR models of target potency
Matt gave this presentation at the ACS National Spring Meeting 2012. Abstract Automatic QSAR model building methods are now readily ... Read More
Can We Really Do Computer-aided Drug Design?
Matt gave this presentation at the ACS National Spring Meeting 2012. Abstract We will explore the accuracy of current computational ... Read More
Relative Drug Likelihood: Going Beyond Drug-Likeness
Matt gave this presentation at the ACS National Fall Meeting 2012. Abstract Many approaches have been used to characterise compounds as Read More
Overcoming Psychological Barriers to Good Decision-making in Drug Discovery
Matt gave this presentation at the Keystone Symposium, Addressing the Challenges of Drug Discovery 2011. Abstract Better individual and Read More
Preprint: Applying Med Chem Transformations and MPO to Guide the Search for High Quality Leads and Candidates
This is a preprint of an article that will appear in J. Chem. Inf. Model. http://dx.doi.org/10.1021/ci2003208. This describes the ... Read More
Multi-parameter Optimisation in Drug Discovery:
Matt gave this presentation at ELRIG Drug Discovery 2011. Abstract A high quality drug must exhibit a balance of many properties, ... Read More
Preprint: Multi-Parameter Optimisation Review Article
This review article, "Multi-Parameter Optimization: Identifying high quality compounds with a balance of properties" was published in ... Read More
Poster: Guided Application of Med Chem Rules to Generate Good Ideas
Matt presented this poster at RICT in July 2011. Abstract: Computational tools can guide the selection of high quality compounds, with ... Read More
Guided Application of Med Chem Rules to Generate ‘Good’ Ideas
Matt gave this presentation at the ACS Spring meeting 2011 in Anaheim. Abstract Computational tools can guide the selection of high ... Read More
Making Priors a Priority Presentation
Matt gave this presentation at the ACS Spring meeting 2011 in Anaheim. Abstract When we build a predictive model of a drug property we ... Read More
A New Generation of Possibilities
This whitepaper describing Nova's technology has not yet been published. Abstract Using in silico predictive models and multi-parameter Read More
Making Priors a Priority Publication
This article was published in J. Comp. Aided Mol. Design (DOI 10.1007/s10822-010-9388-7) and discusses a critical issue that the ... Read More
Poster: Guiding Focused Design of Potent Leads with Improved Metabolic Stability
Matt presented this poster at ISSX in September 2010. Abstract: A number of methods have been developed for the prediction of ... Read More
Poster: Predicting Regioselectivity and Lability of Cytochrome P450
Matt presented this poster at ISSX in October 2011. Abstract: Many computational methods have been developed that predict the ... Read More
Poster: Automatic Generation and Validation of QSAR Toxicity Models
Matt presented this poster at ISSX in October 2011. Abstract: Whether compounds are intended as drugs, cosmetics, agrochemicals or for ... Read More
Issues in the Interpretation, Understanding, and Use of Drug Discovery Data
Dr Terry Stouch gave this presentation as part of the first StarDrop User Group Meeting and Workshop at the ACS Fall meeting 2010 in ... Read More
Exploring Project Spaces to Quickly Identify High Quality Compounds
In this presentation Ed Champness demonstrates some of StarDrop's features for identifying and selecting compounds, using chemical ... Read More
Poster: Maximising compound value by making good decisions:
Matt presented this poster at MipTec in September 2010. Abstract: People are notoriously poor at making good decisions based on ... Read More
Medicinal chemists are people too: And that’s a problem
Dr Mikel Moyer gave this presentation as part of the first StarDrop User Group Meeting and Workshop at the ACS Fall meeting 2010 in ... Read More
In silico ADME/Tox: Why models fail: Why models work
Dr Terry Stouch, Consulting in Drug Discovery and Design Practice, Technologies, Process at Princeton, NJ and Duquesne University gave ... Read More
Overcoming psychological barriers to good discovery decisions
This paper was published by Andrew Chadwick and Matthew Segall in Drug Discovery Today, 2010, 15 (13/14), pp. 561-569. Abstract Better ... Read More
A rational approach to risk reduction
Dr Andrew Chadwick, Consultant (Life Sciences and Healthcare) at Tessella gave this presentation on "Rational Approach to Risk ... Read More
Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity
This paper was published by Olga Obrezanova and Matthew D. Segall, Journal of Chemical Information and Modeling, 2010, 50 (6), pp ... Read More
Visual analyses for guiding compound selection and design
In this presentation Ed Champness considers the decision-making challenges faced by drug discovery scientists and presents some visual ... Read More
Poster: Comparison of Metasite and StarDrop Prediction of CYP3A4, CYP2C9 and CYP2D6
Young Shin and his colleagues at Genentech presented this poster at the ISSX North American Regional meeting in Baltimore, MD in ... Read More
Beyond Profiling: Using ADMET Models to Guide Decisions
This article was published in Chemistry & Biodiversity, Volume 6, Issue 11, Pages 2144 - 2151 Abstract ADMET models, whether in ... Read More
Preprint Article: Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility
This is a preprint of the article published in J Comput Aided Mol Des. 2008 Jun-Jul;22(6-7):431-40. Epub 2008 Feb 14. Abstract In this ... Read More
Article: ADMET Property Prediction: The State of the Art and Current Challenges
This article was published in QSAR & Combinatorial Science, Volume 25, Issue 12, Pages 1172 - 1180 ... Read More
Article: Why is it still drug discovery?
Matthew Segall (while still in the ADMET Division, BioFocus DPI), explored the balance between luck and judgement in drug discovery. As Read More
Improving Drug Discovery Efficiency via In Silico Calculation of Properties
Dan Ortwine gave this presentation as part of a workshop at the ISSX North American meeting in Baltimore, MD, USA, 2009. The workshop, ... Read More
Poster: Guiding the Decision-Making Process to Identify High Quality Compounds
Defining a property profile is subjective and often leads to lengthy, interdisciplinary discussions about the criteria and their ... Read More
Poster: Application of in Silico (ADMEnsa Interactive) and ADME/PK Assays in the Identification of New Chemical Entities (NCEs) for Pre-Clinical Evaluation
The current paradigm of drug discovery utilising chemical library synthesis coupled with high throughput screening technologies often ... Read More
Predictive ADME Models in Drug Discovery: Can You Trust Them? Can You Afford Not To?
In this presentation, Alan Beresford discusses drug discovery and considers how ADME models fit into the process as a step necessary ... Read More
Gaussian Processes for Category Models White Paper
In this article Olga describes how we extend the application of Gaussian Processes technique to classification problems. We explore two Read More
Automated QSAR Modelling to Guide Drug Design
In this presentation Olga Obrezanova describes an automated process for building QSAR models (now available as part of StarDrop as the Read More
Poster: Opening the ‘Black Box’: Interpreting in Silico Models to Guide Compound Design
In silico predictive models are now widely used to predict a range of molecular properties and help prioritise molecule for synthesis. ... Read More
Poster: Automated QSAR Modeling to Guide Drug Design
The rapid design-test-redesign cycles of modern drug discovery and the demand for fast model (re)building whenever data becomes ... Read More
The journey from Drug Discovery to Drug Design: How far have we travelled?
In this presentation, Matt Segall talks about the differences between "design" and "discovery" and considers two different analogies ... Read More
Xemistry Core Competencies
In this presentation Wolf Ihlenfeldt describes some of Xemistry's core competencies. Xemistry is one of Optibrium's partners, providing Read More
Gaussian Processes: a method for automatic modelling of ADME properties
In this presentation Olga Obrezanova talks about Gaussian Processes - a powerful computational method for QSAR modelling. Olga starts ... Read More
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