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.

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

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

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

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

ICH M7 – Best Practise in Assessing the Mutagenic Potential of Impurities Using In Silico Methodologies

Scott McDonald, Lhasa Limited, 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

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

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

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

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

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: Normal 0 false false false EN-GB X-NONE X-NONE Computational tools can guide 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

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

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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