University College Dublin Computational Chemistry Spring School

Overview

Cresset, BiOrbic SFI Bioeconomy Research Centre, Crystal³ MSCA Consortium and UCD School of Chemistry are delighted to present a new state-of-the-art computational chemistry course focused on the life and chemical sciences. This two-day, free, interactive event will encompass several areas within the field and will provide a flexible learning platform to attendees from a wide range of interest areas including chemistry, biology, biochemistry, pharmaceutical sciences, veterinary sciences and agriscience.

While no prior knowledge of computational chemistry is required, we will also have opportunities for those with experience to further their understanding. Parallel learning streams will be provided for both biology and chemistry backgrounds.

Please find registration at the bottom of the page.

Who should attend by organization?

Registrations are welcome from all those working in life sciences research, but are particularly encouraged from University College Dublin and sponsor organizations, including affiliated higher education institutes, industry and academic spin-outs.

Who should attend by role?

Academics • Postgraduate students • Undergraduate students • Research scientists • Technical staff 

Poster showcase

Poster and networking sessions will be held on April 27^th to give the opportunity for attendees to showcase their research. All posters will be hosted online in addition to the opportunity to present these in-person on the day. Prizes will be given to selected, outstanding posters based on the decision of the reviewing committee.

April 27: Scientific program

This will be a hybrid day with the option to join in-person or virtually. There is a limit to in-person places, these will be given on a first-come-first-served basis.

Abstracts

An introduction to computational chemistry and its application in life science research

Rob Scoffin, Cresset

Computational methods are a powerful tool in life science research, enabling teams to increase research efficiency and remove unnecessary wet lab work. Starting at the most basic level, we will introduce computational chemistry methods and how they are applied in life science research.

Focus on the big stuff: Analysis of proteins

Scott Midgley, Cresset

We will give an overview of how in silico methods can be used to understand complex systems, with a focus on analyzing and modeling proteins in order to predict properties and behaviors.

How do I generate new molecules for my research project?

Selma Sapmaz, Cresset

Learn how computational chemistry can be used to generate innovative ideas for your project, ensuring that you escape the boundaries of in-house or published prior work. Examples will be given on how to generate novel structures relevant to chemical and biological problems.

How do I predict how my new molecules will behave?

Keverne Louison, Cresset

Creating novel structures is just the first step in new molecule design: we also need to be able to predict physical properties and biological activities of our new molecules so that we can prioritize the right candidates. Specifically, we will explore how this is typically done in a drug discovery context.

How does academic knowledge translate into a career in industry (for a computational scientist)?

Colin Edge, Cresset

A personal overview of life as a computational scientist in industry: Dr Colin Edge will speak from his 30 years plus career with Beecham, SmithKline Beecham and GSK.

Computational chemistry and molecular modelling at University College London

Edith Chan, University College London

At UCL, there are many drug discovery translational projects that bring together multidisciplinary approaches. Some examples will be given on how computational chemistry can contribute to these projects, showing some well-established methods that utilize molecular modelling, computational chemistry, and bioinformatics.

Scaffold hopping and bioisosteric approaches as alternatives to macrocyclic picolinamides

Victoria Jackson, Globachem

Natural products containing macrocycles are challenging starting points for lead-generation efforts because of their size and structural complexity. Using molecular modelling and electrostatic analysis, alternative bicyclic isosteres were identified as alternatives to the 9 membered macrocycle UK-2A. Using the modeling and conformational approach, a series of heterocyclic replacements were derivatized to deliver fungicidal activity and scaffold bioisosteres were diversified to investigate structure activity relationships.

April 28 • Workshops (Fully booked)

Hands-on software workshops will run in two parallel sessions from 9am-3pm. Attendees will be provided with a 60-day free license to Flare™ and Spark™ ahead of the workshops. 

Please note: Both Tracks are now full.

Workshop abstracts

Introduction to Flare™: Chemistry and Biology applications

This will be an introductory guided tour of Flare, a comprehensive platform for molecular modeling and design. In this session, learn how to visualize and manipulate ligands and protein targets, change display types, investigate ligand-protein interactions, and create publication quality images.

Introduction to Spark™: Generating novel chemical structures

This will be an introduction to Spark, an R-group replacement and scaffold hopping tool. Learn how to modify existing molecules to avoid problems with structure yet retain activity or performance, including de novo design of novel, patentable compounds.

The integrated workflow: Docking Spark results into Flare

In this session, learn how to prioritize new molecule ideas. We will the transfer the output from Spark into Flare in order to access a wider range of structure-based features which allow you to predict the properties of your new molecules.

Intermediate Flare: Manipulating protein structure

In this session, we will take a more in-depth look into the capabilities of Flare and show how these can be used to manipulate protein structure, predict properties and analyze protein-protein and protein-ligand interactions.

Advanced Flare: Modeling protein properties

Protein structures are complex and dynamic. They exist in solvated environments, e.g., surrounded by by counter-ions and water molecules or they may be embedded in membranes. To model protein properties accurately, we need to consider the dynamic nature of the molecular system. Using Flare, we will show that you can visualize how proteins move over time and interact with their environment(s). As an example of an application of this, we will show how we can identify regions where water molecules can be displaced easily by an incoming ligand.

Event sponsors

AnNuvitE	BiOrbic	Centre for Synthesis and Chemical Biology	Cresset	Crystal3 Consortium	University College Dublin School of Chemistry

Location

University College Dublin campus, Belfield, Dublin 4, Ireland, D04 V1W8.

Register

Registration for this event is now closed.