SCI-RSC Workshop on Computational Tools for Drug Discovery

Synopsis

All scientists working in drug discovery need tools and techniques for handling chemical information. These webinars offer 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 after each webinar.
Register your interest now for this “Free to attend” workshop series  (registration required, minimum 1 week before each advertised session). Please register early to reserve your place as there are limited places available.

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. 

6 May – 17 June 2020 (consecutive Wednesdays) - Duration 120 MIN

MedChemica - Workshop: Wednesday 6 May, 15:00 (UK)
MedChemica’s MCPairs Online - An idea generation tool based on Matched Molecular Pair Analysis and Machine Learning

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.

OpenEye - Workshop: Wednesday 13 May, 15:00 (UK)
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. 

Cresset - Workshop: Wednesday 20 May, 15:00 (UK)
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.

CCDC - Workshop: Wednesday 27 May, 15:00 (UK)
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 

Optibrium - Workshop: Wednesday 3 June, 15:00 (UK)
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.

KNIME - Workshop: Wednesday 10 June, 15:00 (UK)
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 follow up 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.

CDD Vault – Workshop: Wednesday 17 June, 15:00 (UK)
Managing, Archiving, Mining, Reporting, and Analyzing Collaborative Drug Discovery Data 

A practical demonstration of how to work securely and collaboratively with CDD Vault platform will be provided. Collaborative Drug Discovery (CDD) provides trailing innovation for today’s chemical and biological data needs, differentiated by ease-of-use and superior, secure, collaborative data sharing workflows. After this demonstration, scientists will be able to manage their data collaboratively and generate hypotheses through a trial of CDD Vault.  

Contact

Fees

Booking Process/Deadlines

Booking terms and conditions

CPD Info

SCI Members attending this meeting are able to claim CPD points.

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.

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