19 May 2020

SCI-RSC Workshop on Computational Tools for Drug Discovery 2020

Organised by:

SCI's Fine Chemicals Group and RSC’s Chemical Information and Computer Applications Group

Leeds, UK

Register now

Prices start from £40.00


All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offers a unique opportunity to try out a range of software packages for themselves with expert tuition in different aspects of pre-clinical drug discovery. Attendees will be able to choose from sessions covering data processing and visualisation; ligand and structure-based design, or ADMET prediction run by the software providers. All software and training materials required for the workshop will be provided for attendees to install and run on their own laptops and use for a limited period afterwards.

Student Bursary Application deadline, Friday 10 April 2020. Please see below for more details.


Attendance is recommended for chemists working in the pharmaceutical, biotech, life sciences and agrochemicals sectors, particularly early career scientists or those working in SMEs, start-ups or academia. Financial support to cover travel and registration is available for students on application.


The full programme will be announced in due course.


Attendees will be able to choose from 4 of 6 sessions.

To select which workshops you would like to attend for each session, please complete this survey click here. Please note that spaces are allocated on a first-come, first-served basis.

Structure-based drug design with CSD-Discovery

In this workshop you will learn how to, given a protein-ligand complex, analyse the geometry of your ligand molecule as well as the interactions between the ligand and the protein binding site; how to simultaneously mine 3D information from both CSD and PDB structures using pharmacophore features to identify ligand modifications and scaffold hops that are tolerated in the protein binding site; how to predict the binding mode of new compounds using flexible protein-ligand docking.

Applications you will use: Mogul, SuperStar, CSD-CrossMiner, GOLD

Combining ligand and structure-based approaches to improve molecule design using Cresset desktop solutions

Learn how ligand-based and structure-based approaches work in synergy to generate novel compounds for small molecule discovery projects. In this workshop we will explore how to further investigate novel ideas generated with Spark™, Cresset’s bioisostere replacement tool, using Electrostatic Complementarity™, docking and ligand alignment in Flare™, Cresset’s structure-based platform. The most promising compounds will be further perfected using Flare interactive design tools.

Workshop synopsis to be annouced soon.


MedChemica is a leading company in SAR knowledge extraction and exploitation. MCPairs is a complete AI platform with intuitive graphics user interfaces for direct use by chemists. MCPairs is a new paradigm in compound design, suggesting compounds to make to solve ADMET and potency issues, based on its knowledge base.

Practical drug discovery in the cloud using ORION

ORION is OpenEye’s reimagining of computational drug discovery and design on the cloud. It includes an extensive set of design tools, data visualization and communication, and task-oriented workflows – all accessed directly through a web browser. As it is native to the cloud ORION can deliver scalable, maintenance-free access to hundreds, thousands, or even tens of thousands of processors and practically  unlimited storage, all backed by world-class data-security, thereby enabling very large scale or high intensity calculations to be conducted easily.

In this workshop we will utilize ORION to combine ligand- and structure-based methods for lead discovery. We will develop and use workflows consisting of tools from OpenEye and the open-source community to perform large-scale docking and pose analysis using molecular dynamics. 

Guided Multi-Parameter Optimisation of 2D and 3D SAR

In this workshop, we will explore the concept of multi-parameter optimisation (MPO) and its application to quickly target high-quality compounds with a balance of potency and appropriate absorption, distribution, metabolism and excretion (ADME) properties. We will further illustrate how this concept can be combined with an understanding of 2D and 3D structure-activity relationships (SAR) to guide the design of new, improved compounds.

The workshop will be based on practical ‘hands-on’ examples using our StarDrop™ software and all participants will get a 1-month free trial license to use StarDrop following the workshop. For more information on StarDrop, please visit www.optibrium.com/stardrop or watch some videos of StarDrop in action at www.optibrium.com/community/videos.


Please note that you will need to bring a laptop with you to participate in the workshop sessions. You will need to install software from the workshop providers ahead of the event. Links to the relevant software packages will be made available to all delegates one month before the event.


Venue and Contact

The Studio

Riverside West, Whitehall Road
West Yorkshire


Conference Team

Tel: +44 (0)20 7598 1561

Email: conferences@soci.org

Early bird fees before Friday 10 April 2020
SCI / RSC Member
SCI / RSC Student Member
Standard fees after Friday 10 April 2020
SCI / RSC Member
SCI / RSC Student Member
If you are an RSC member and would like to register for this event, please first contact conferences@soci.org referencing the event name, your full name, organisation and RSC member number.

When you have booked your place, please click here to select which workshops you would like to attend for each session. Please note that spaces are allocated on a first-come, first-served basis.


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Booking Process

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Exhibition and Sponsorship

An exhibition will take place alongside the conference during refreshment breaks for companies and related organisations who may wish to exhibit. For further information and prices, please email conferences@soci.org. Spaces are limited and will be allocated on a first come, first served basis.

Organising Committee
  • Neil Berry, CICAG/ University of Liverpool
  • Al Dossetter, SCI/Managing Director, Medchemica Ltd
  • Daniel Hamza, SCI / Principal Scientist, Sygnature Discovery
  • Caroline Low, SCI / Computational Medicinal Chemistry Consultant
  • Jayshree Mistry, SCI / Modgraph Consultants
  • Chris Swain, CICAG/ Cambridge MedChem Consulting

A limited number of bursaries are available to SCI/RSC student members to cover their registration fees and contribute to their travel and accommodation costs.. To apply for a bursary, please send a completed application form to conferences@soci.org by Friday 10 April with "Computational Tools - bursary application" in the subject line.