UKQSAR Spring 2019 – Cambridge

Registration for the UKQSAR Spring 2019 meeting is now open. Please complete your registration at this link.  This will take place in the Howard Theatre at Downing College, Cambridge, CB2 1DQ on Thursday 4th April 2019.  The event is hosted by Astex Pharmaceuticals and is themed around structure-based drug discovery.

Spring 2019 UK QSAR Meeting – Programme

9:15 Coffee
9:45 Welcome and introduction
10:00 Lucy Colwell – Cambridge University

Using evolutionary sequence variation to build predictive models of protein structure and function

10:30 Herman van Vlijmen – Janssen

Utility of simulation methods from an industry perspective

11:00 Break
11:30 Gian Marco Ghiandoni (poster prize winner) – Sheffield University

Reaction Class Recommendation Models

12:00 Flash poster presentations
12:30 Lunch & posters
13:30 Bissan Al-Lazikani – Institute of Cancer Research

Druggable targets beyond the obvious

14:00 Mark Mackey – Cresset

Electrostatic ComplementarityTM as a fast and effective tool to optimize binding and selectivity of protein-ligand complexes

14:30 Chris Murray – Astex Pharmaceuticals

Pushing the boundaries of fragment-based discovery

15:00 Break
15:30 Charlotte Deane – Oxford University

Using structural information to aid in-silico therapeutic design from next-generation sequencing repertoires of antibodies

16:00 Andrea Cavalli – Italian Institute of Technology

Dynamic docking to investigate thermodynamics and kinetics of drug-target binding

16:30 Samantha Hughes – AstraZeneca

Structure-based design of a potent and selective ATAD2 bromodomain inhibitor

17:00 End


How does conformal prediction perform on a wide range of ChEMBL datasets? – Nicolas Bosc

Computer aided drug design study of alcohol dehydrogenase C from Mycobacterium tuberculosis – David Cauwenbergh

Hotspots API: A Toolkit for the Application of Fragment Hotspot Mapping to SBDD – Peter Curran

Open Source Implementation of Astex Fragment Network and Availability as REST Service – Tim Dudgeon

OpenRiskNet: an open e-infrastructure to support data sharing, knowledge integration and in silico analysis and modelling in risk assessment – Tim Dudgeon

Assessment and Preparation of Crystal Structures for Drug Design – Andrew Henry

Development of QSAR models for the prediction of succinate-cytochrome c reductase inhibition – Alicia Rosell-Hidalgo

Designing a fragment library: the Domainex approach – Christine Richardson

Debiasing Algorithms and Generalization in Protein-Ligand Binding – Vikram Sundar

Deep Learning Based on Sparse and Noisy Data to Improve Predictions of Compound Activities – Thomas Whitehead


Downing College is located in the centre of Cambridge and Cambridge Rail Station is just 15 minutes’ walk away. If you are travelling by car Cambridge park and ride has free parking and buses to the city centre cost three pounds for a return ticket – see for more details.  Cambridge bus station is 10 minutes’ walk from Downing College.  Extremely limited car parking is offered within the College grounds though subject to availability.

If you require overnight accommodation visit for details of hotels in the city centre.

There will be an informal dinner and drinks (self funded) in central Cambridge on Wednesday 3rd April (the evening before the meeting) – please indicate whether you are interested in attending when you register for the meeting so we have some idea of numbers. More information will be made available closer to the time.

UK-QSAR meetings are often oversubscribed so do register asap to avoid disappointment.  If you have registered  but can no longer attend PLEASE LET US KNOW so we can release your place.