SCI-RSC Workshop on Computational Tools for Drug Discovery 2022

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.

Workshop providers include Collaborative Drug Discovery , Schrodinger , Optibrium , Alvascience , Chemical computing group and Cresset. See more details further down this page.

This is an in-person event and an excellent opportunity for delegates to network.

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Attendees

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.

Delegates will have the opportunity to try out 4 software packages during the course of the day (2 in the morning and 2 in the afternoon). You will be contacted after you have registered for the event for your software preferences and we will confirm this closer to the event date. We would encourage early registration as software choice will be allocated on a first come, first served basis.

Please note: due to the training element, there will be limited places at the event 

The survey is now closed. When you have booked your place, please contact conferences@soci.org with your preferred workshops.

Please choose a workshop for each session from the options below:

For sessions 1 and 3, the options are: Collaborative Drug Discovery, Schrodinger, and Optibrium
For sessions 2 and 4, the options are: Chemical computing group, Alvascience, and Cresset

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Software

You will need to install software from the workshop providers ahead of the event on your laptop. Links to the relevant software packages will be made available to all delegates ahead of each workshop session.

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Sponsorship

For further information and prices, please email conferences@soci.org.

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Programme

Wednesday 23 November

Workshops 

Collaborative Drug Discovery

CDD Vault, Data Management and Visualization for Chemistry and Biology

The workshop will be a live demonstration and hands-on training of the CDD Vault platform and it will show how it can help you organise and analyse your scientific data and progress your research faster. CDD Vault is a complete and essential informatics platform used by drug discovery researchers around the globe to manage their data. It helps project teams manage, analyze, and present data for biotech companies, CROs, academic labs, research hospitals, agrochemical and consumer goods companies. This modern web application can be used to register molecules, biological entities, mixtures and all the assay data associated with your experiments, allowing scientists to organize their data in a simple to use and secure system. As it is a collaborative platform, you will have the chance to share and collaborate with your colleagues in the room.

At the end of the workshop, attendees will be able to request a free trial of the CDD Vault platform and test it with their own data.

Schrodinger

Adopting Computationally Guided Molecular Design Workflows

Following a brief introduction to Schrodiner's Design Platform, we will explore a number of tools that are aimed at empowering Chemists to become more fluent with 3D design.
PyMOL is a familiar tool for many non-modelers, and we will begin with exploring its easy-to-use features - it will also immediately show us 'why we should consider 3d visualization' to assist our projects.

We will then progress to Schrodinger's Ligand Designer in Maestro, which transitions us into a more powerful 3D environment. Here we will explore ligand design in the context of the protein,
using various built-in fragment and enumeration libraries and important features such as water and 'growth space' to assist us in our decision-making process. Ligand designer has many expert scientific tools under-the-hood, 

but hides those complexities under a single interface - this makes it ideal for brain-storming ideas with colleagues in a real-time way. We will end the workshop by ear-marking our design candidates, in order to progress them to the next steps such as ranking using Free Energy Calculations.
Time-permitting we will explore our lead molecules, to find novel cores.

The workshop will be hands-on, and will focus on real-world practical examples for design - for more background on Ligand Designer visit https://www.schrodinger.com/science-articles/ligand-designer which includes videos on Features, Highlights and Demos to help you prepare.

Optibrium

Combine generative chemistry and your expert knowledge to target optimal compound designs

After a brief introduction to StarDrop, Optibrium’s complete platform for small molecule design, optimisation, and data analysis, we’ll focus on StarDrop’s Inspyra module that combines your chemistry knowledge with the exploratory power of generative chemistry methods to design optimal compounds faster. You’ll experience Inspyra generating new compound ideas in the background while dynamically learning from your interactions using a unique AI ‘inference engine’. Your responses to Inspyra’s suggestions will guide generative chemistry algorithms to explore the most relevant chemistry spaces and suggest optimisation strategies that are most likely to succeed in your project.

The workshop will be based on practical ‘hands-on’ examples using our StarDrop™ software and Inspyra module. After the workshop, all participants will get a 1-month free trial license to use StarDrop and Inspyra. For more information, please visit our website or watch the Inspyra launch webinar at https://bit.ly/inspyra_launch

Chemical computing group

Drug Discovery and Design using MOE (Molecular Operating Environment)

MOE (the Molecular Operating Environment) is one of the world’s leading platforms for computational drug discovery and design for both small molecule and macromolecular therapeutics. Produced by Chemical Computing Group, it is very widely used in pharmaceutical and biotech companies, and academic institutions, worldwide.

The workshops will show how MOE can be used to analyse and exploit both modelled and known crystal structures to find new molecules that may be superior binders to those already known, and with acceptable properties. Techniques described include pharmacophore derivation and search, molecular editing and transformation in situ, and docking.

Alvascience

QSAR process: from data curation to model deployment

In this workshop, we will explore the complete QSAR / QSPR process using Alvascience software solutions. We will start from data curation to show how to handle molecular datasets. Next, we will show how to calculate more than 5000 molecular descriptors and fingerprints using alvaDesc. These features will be used to generate machine learning models to predict given endpoints. Finally, we will show how to deploy such models so that they can easily be used by clients and fellow colleagues.

The workshop will be based on practical examples using Alvascience software solutions. Participants will receive a one-month free trial license to use our software tools following the workshop. For more information on Alvascience solutions visit https://www.alvascience.com and for some introductory videos go to https://www.alvascience.com/videos.

Cresset

Comprehensive molecule design using Flare™

Flare is a comprehensive drug design platform where ligand and structure-based methods work in synergy to offer more effective molecule design for medicinal and computational chemists.

In this workshop, you will learn how to use Flare to design and prioritize new molecules for synthesis. We will cover the analysis of protein-ligand interactions, Electrostatic Complementarity™ maps and scores, virtual screening, and calculations of water stability and locations.

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Venue and Contact

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Fees

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Booking Process/Deadlines

Booking terms and conditions

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Organising Committee

• Neil Berry, University of Liverpool

• Al Dossetter, SCI / Managing Director, Medchemica Ltd

• Daniel Hamza, SCI / Principal Scientist, Sygnature Discovery

• Caroline Low, SCI /  Isomorphic Laboratories

• Jayshree Mistry, SCI / Modgraph Consultants

• Pascal Savy, SCI / Charles River Laboratories

• Chris Swain, Cambridge MedChem Consulting

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