SCI-RSC Workshop on Computational Tools for Drug Discovery 2019

Synopsis

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.

Workshops

Optibrium 
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 our website or watch some videos of StarDrop in action at www.optibrium.com/community/videos.

Cresset
Next generation structure-based design with Flare

Learn how simple structure-based design can be within small molecule discovery projects. The workshop will cover ligand design in the protein active site, Electrostatic Complementarity™ maps and scores, ensemble docking of ligands with Lead Finder, calculations of water stability and locations using 3D-RISM, energetics of ligand binding using WaterSwap and use of Python extensions. Applications you will use: Flare™ , Lead Finder™.

Dotmatics
Data visualisation and analysis with Dotmatics

Dotmatics offers a comprehensive scientific software platform for knowledge management, data storage, enterprise searching and reporting. The focus of the workshop will be the Dotmatics visualisation and data analysis software in small molecule drug discovery workflows around compound selection from vendor catalogues and analysis of lead optimisation datasets as typically found in drug discovery.

BioSolveIT
Fast – Visual – Easy – computer-aided drug design for all chemists

In this workshop you will learn - hands-on - to use modern software for hit-finding, hit-to-lead and lead optimization. We will walk you around the drug discovery cycle and show you: how to assess your protein and discover a binding site; how simple modifications to the bound molecule affect the binding affinity; how to replace a scaffold or explore sub-pockets for improved binding; how to keep all your key ADME-parameters in check, while you optimize your lead; and last but not least how to quickly find new starting points in a giant 3.8 billion vendor catalog of compounds ready for purchase.

Instead of dry theory, we will explain those use cases based on real-world scenarios and interesting targets such as Thrombin, BTK, Endothiapepsin and BRD4. Bring your own laptop to try this out for yourself right away and receive the software as well as a free trial license on top. The Software tools are called:

• SeeSAR – "modeling for all chemists" and
• REAL Space Navigator – "the world’s largest searchable catalog of compounds on demand".

Knime
An interactive workflow for hit list triaging

In this workshop I will introduce a workflow built using the open source KNIME Analytics Platform for doing hit-list triaging and selecting compounds for confirmatory assays or other followup testing. We will use a real-world HTS dataset and work through reading the data in, flagging molecules that are likely to have interfered with the assay, manual "rescue" of compounds removed by the filters, and selecting a compound subset that covers the chemical diversity of the hits yet still allows learning some SAR from subsequent experiments. Participants will be provided with both the dataset and the workflow used during the workshop so that they can adapt it to their own needs.

ChemAxon
Computational intelligence driven drug design

The most recent era of vast data sources, rapid data processing and model building enables drug designers to propose high quality structures in ideation phase in lean ("fail-early") discovery cycles. The goal of this workshop is to demonstrate an integrated system (Marvin Live) to:

• freely create, store and manage ideas
• utilize computational models such as phys-chem properties, 3D alignment, predictive models (created in KNIME)
• exploit existing evidences (MMP, various data sources) during design session.

The dynamic plugin system facilitates balancing attributes through comparison and triage of hypothetical compounds on a single interface.

Attendees

Venue and Contact

Fees

Booking Process

Software

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.

Organising Committee

• Neil Berry, 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
• Pascal Savy, SCI / Charles River Laboratories
• Chris Swain, Cambridge MedChem Consulting

Bursaries

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 29 March 2019 with "Computational Tools - bursary application" in the subject line.

Exhibition and Sponsorship

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