SCI-RSC Workshop on Computational Tools for Drug Discovery 2025

Synopsis

All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offers a unique opportunity for delegates 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: Medchemica, OpenEye, CDD Vault, CCDC, Schrodinger and Pharmacelera. See more details further down this page.

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

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.

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

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). When you have registered, please follow the link to select which workshops you would like to attend for each session. We would encourage early registration as software choice will be allocated on a first come, first served basis.

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

For sessions 1 and 3, the options are: Medchemica, CCDC and CDD vault
For sessions 2 and 4, the options are: Schrödinger, Open Eye and Pharmacelera

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.

Programme

Tuesday 8 April 2025

SCI’s Fine Chemicals Group are committed to promoting diversity and equality in the chemical sciences. We aim to identify high quality speakers for all our conferences with full inclusivity where attendees from all backgrounds are welcome. We are open to offering flexible presentation options.

MedChemica 

MedChemica’s MCPairs Online - Drug Discovery Analysis and Design tools based on Matched Molecular Pair Analysis

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. It has been designed by chemists for chemists, and critical in producing more than nine drug candidates for clinic evaluation. MCPairs is a new paradigm in compound design, suggesting compounds to make to solve ADMET and potency issues, based on its knowledge base. During the workshop delegates will use RuleDesign(R) and CoreDesign(R) to generate new ideas and drill back to the original matched pairs and literature. An overview of analysis tools like SARkush(R) and Toxophores will also be covered.

OpenEye 

OpenEye - 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.

CDD Vault CDD Vault - maximizing Drug Discovery: Data Management, Analysis, and Visualization with CDD Vault

This workshop is designed to help you advance your drug discovery efforts by mastering essential data management, analysis, and visualization techniques using CDD Vault. CDD Vault platform is used in pharmaceutical, biotech, and academic settings to manage experimental and virtual research data. CDD Vault offers functionality for regiostration of chemcials, biologicals, mixtures and otherentities, assay management, inventory, electronic laboratory notebooks (ELN), SAR, visualization, AI and automation.

In this session, participants will also learn to use the latest deep learning tools integrated into CDD Vault to enhance drug discovery workflows.

Key Workshop Takeaways:

• Explore practical demonstrations of managing, analyzing, and securely sharing complex scientific data with the CDD Vault platform.
• Acquire actionable strategies for managing large-scale drug discovery data while ensuring optimal use and security.
• Discover how to share data securely in real time with global partners and collaborators.
• Learn from experienced scientists, gaining fresh insights into advanced data management and visualization techniques.
• Harness the power of impactful data visualization using free tools available at CDD Visualization.

Join us to unlock the full potential of your drug discovery data through this comprehensive workshop.

CCDC

CCDC workshop: CSD tools for drug discovery

Big-data insights from real-world experimental data in the Cambridge Structural Database (CSD), improve the design of novel small molecule drugs.

In this workshop you will learn how CSD tools can help you;

• Identify off-target effects
• Understand drug-target binding and pose prediction
• Generate novel ideas and modifications to improve efficacy
• Explore existing similar molecules and use them to identify alternate scaffolds

This session will focus on the well-validated docking algorithm GOLD, and the pharmacophore search engine CSD-CrossMiner. These approaches are well reported in the literature, and widely used from top pharma to upcoming biotech and global academic research.

Schrodinger 

Schrodinger – we are proud to be leading this digital revolution

Our physics-based computational platform leverages a deep understanding of physics, chemistry, and predictive modelling to accelerate innovation.

Our platform enables our collaborators to discover high-quality, novel molecules more rapidly, at lower cost, and we believe that with a higher likelihood of success compared to traditional methods. We’re also harnessing this platform for our internal drug discovery programs.

Pharmacelera

Accessibility Grants

SCI accessibility grants are available to support SCI members with disabilities, long term health conditions, those who require a carer, and members who are nursing parents to attend SCI events. Download an application form to apply for a grant.

Venue and Contact

Fees

Booking Process/Deadlines

Booking terms and conditions

Organising Committee

Neil Berry, University of Liverpool
Al Dossetter, Medchemica Ltd
Caroline Low, Isomorphic Labs
Jayshree Mistry, Modgraph Consultants
Chris Swain, Cambridge MedChem Consulting