Before and after the official program of the 9th ICCS there will be the possibility to attend free workshops provided by several vendors of cheminformatics and molecular modeling software. Participation in the workshops is free, but limited to regular participants of the conference. Registration to the workshops is required and is part of the electronic registration procedure available on the registration page. There are 40 seats available per workshop.

The following companies are offering a workshop:

1. BioSolveIT workshop, Sunday, June 5th, 15:00-17:00
2. Tripos workshop, Sunday, June 5th, 15:00-17:00
3. Chemical Computing Group workshop, Thursday, June 9th, 14:00-16:00
4. Accelrys workshop, Thursday, June 9th, 14:00-16:00

BioSolveIT Workshop: Medicinal and Computational Chemists — Team up!

The workshop will focus on solutions for scaffold hopping, fragment- and structure-based design problems. LeadIT combines the power of scaffold hopping (ReCore) with our well established docking engine (FlexX). Wrapped in an easy to use GUI, this team-building software brings Medicinal and Computational Chemists together in front of the screen. All we need to show you during the workshop is what you can do, the how-to is an effortless exercise with our GUI.

After the workshop, each participant will receive a FREE 3-month license to practice topics covered in the workshop.

Tripos Workshop: Informatics Platforms for a more Productive Future

As the drug industry moves towards therapeutic focus within multi-disciplinary research teams, informatics platforms that permit access and analysis of data from various different areas or departments in a discovery unit are becoming vital in modern drug discovery.

One of the major challenges with this approach is to effectively leverage the vast amount of information being generated within research organizations. The challenge, more specifically, is to provide research scientists access to research data they need, regardless of where it resides; quickly and easily in order to make faster, better/more informed decisions. Thus, allowing large gains in efficiency and productivity at a time when our industry struggles against budget constraints and sparse drug discovery pipelines.

This FREE session will showcase the experiences Tripos has had implementing such informatics platform solutions at top pharma such as Pfizer to the smallest biotech companies around. Showing how company unique configurable platforms can be implemented spanning discovery research to provide research scientists with a single point of access to retrieve, analyze and share their scientific data. Eliminating time consuming, error prone, non-productive hours that scientists spend merging and manipulating data from multiple, disparate sources. Tripos will also feature their first steps undertaken in creating a fully functional translational informatics platform for a more productive future that potentially links discovery, pre-clinical and clinical data.

Chemical Computing Group Workshop: Computational Approaches to Fragment-Based Drug Design and MedChem Exploration

CCG's MOE software contains a range of new applications for molecular scaffold replacement, growth of fragments within a binding site, and exploring medicinal chemistry possibilities for lead optimisation. All of these are carried out within the context of a 3-dimensional binding site, with assorted filters applied (molecular property and descriptor filters, QSAR models and molecular fingerprints, pharmacophore filters, and a synthesisability measure) to manage the output, before minimisation of the compounds produced within the context of the receptor, which may be kept rigid or allowed to relax, and ranking based on binding energy. Examples of the use of these applications will be given, illustrating the strategies which may be applied to derive potential ways forward in scaffold-hopping, fragment-based design, and lead optimisation projects.

Accelrys Workshop: Chemical Representation of Chemically Modified Biological Sequences

Biologics are a hot area of research for many pharmaceutical companies; currently about 45% of new therapeutics entities are biologics. Companies need to characterize the materials and manage them much as they have managed conventional drugs, but this presents many challenges.

The normal way to represent biologics is as text strings with annotations. This presents difficulties in comparing the properties of different entities. In particular, structure activity comparisons are needed that take account of all the modifications that are present in the sequence.

In many cases a full sequence is unknown, and even if it is the history of the substance can have a critical impact on its activity. It is not uncommon for a committee to decide whether a substance is unique.

In this workshop, we will discuss the challenges in unambiguously characterizing chemically modified sequences, both natural Post Translational Modifications (PTM) and synthetic modifications. The capabilities of Accelrys’ new, Self Contained Sequence Representation (SCSR) will be described and its ability to search for modifications and develop structure property tables will be demonstrated.

The workshop attendees will be encouraged to propose future developments of the representation.