European Workshops

Trends and new technologies for in silico drug design
FRANKFURT, An der Alten Oper, An der Welle 4, 60322 Frankfurt, Germany
Frankfurt, Germany • 2 November – Meeting • 3 November - Training

Join Tripos scientists and colleagues in the industry to discuss and learn about trends and new technologies that can empower your computer-aided drug design efforts. Stay for training and see how the latest SYBYL-X enhancements can enrich your workflows.

• Hear colleagues from Bayer CropScience and Johnson & Johnson speak about de-novo design and highlight the power of SLN and UNITY
• Learn about SYBYL-X 1.2, the latest release of SYBYL-X with a new, vastly improved interface, and hear about successfully applying SYBYL-X for lead optimization and early stage molecular discovery applications. Understand future directions for SYBYL-X, including quick access, workflow enhancements, and continued commitment to the highest quality science.
• Hear about TriposScore, the latest addition to Benchware Muse, which empowers researchers to generate ideas that will satisfy the multiple criteria necessary for a successful drug candidate.
• Bring your laptop and stay for a day of optional training on November 3 to get hands-on instruction and practice with the powerful features of the latest SYBYL-X offering! The day will include introduction to SYBYL-X’s next generation capabilities – like new usability features for selection and quick access - and Tips and Tricks.
  • Utilize the latest improvements to docking, with easy access to fragment-guided docking and settings which massively improve scoring via protein pocket adaptation to each docked pose.
  • Get introduced to the new QSAR workflow, running QSAR model generation and analysis in a project based manner.
  • Employ pharmacophore searching with SYBYL-X’s UNITY, creating pharmacophores, running database searches, and using tips to improve the results of flexible searches.

View the preliminary meeting agenda

View the training agenda

Preliminary Agenda – 2 November

Translational Science Initiative
     Speaker: Jim Hopkins, CEO, Tripos

Announcing SYBYL-X 1.2
     Speaker: Brian Masek, Lead Scientist and Product Manager, Tripos

Learn about the latest enhancements for molecular modeling with SYBYL-X, including QSAR and docking workflows, as well as the new, vastly improved interface that simplifies and saves time spent performing repetitive daily tasks.

UNITY-Based Synthesis Planning and Tracking
     Speaker: Michael Beck, Bayer CropScience

Analysis of matching molecular pairs, triples and more
     Speaker: Bernd Wendt, Elara Pharmaceuticals
Abrupt changes in biological activities are often triggering medicinal chemistry exploitations. This presentation will show easy-to-generate views to identify closely related analogs and to examine their computed properties.

Untwist the Tweak - How torsional profiling affects the results of a flex searchs in UNITY
     Speaker: Ulrike Uhrig, Senior Applications Scientist, Tripos
When databases of compounds are screened against a 3D pharmacophore query the preferred concept of UNITY is to search each candidate compound in a flexible way and check whether it can fulfill the query. New developments in the UNITY search engine allow users to generate sets of diverse starting conformations on the fly for the compounds to search. These will then undergo the well-known tweak algorithm but with a reduced number of steps. This talk will present the effects on the results (number of hits, energy of the conformations etc) when applying these new features to such flexible pharmacophore searches.

Benchware Muse, now with TriposScore - revolutionary multi-parameter drug design capability, built in collaboration with AstraZeneca
     Speaker: Brian Masek, Lead Scientist and Product Manager, Tripos
Muse is a molecular design workflow designed to accelerate the identification and optimization of lead candidates. In this presentation, you’ll learn about TriposScore, an optional scoring function based on a KNIME workflow that can be used with Muse for ligand based multi-critera drug design. Developed in collaboration with AstraZeneca, TriposScore has been extensively validated in drug discovery projects. In TriposScore newly designed compounds get compared against a rigid 3D template by taking into account shape pharmacophore similarity, and are also judged by many more drug-relevant design criteria.

Examples of structure and ligand-based de novo design workflows using Muse
     Speaker: Christophe Meyer, JOHNSON & JOHNSON ; France

Pan Assay Interference Compounds (PAINS) filtering using KNIME (and SYBYL-X)
     Speaker: Fabian Boes, Applications Scientist, Tripos
The Pan Assay Interference Compounds (PAINS) filter sets defined by Baell & Holloway are a number of substructural features which can help to identify compounds that appear as frequent hitters (promiscuous compounds) in many biochemical high throughput screens. This presentation will introduce the PAINS filter set and highlight multiple possibilities of applying the PAINS filter sets to compound database using SYBYL-X’s UNITY command line tools.

Update on docking with SYBYL-X’s Surflex-Dock
     Speaker: Essam Metwally

Open Discussion and Demonstrations
Several demo stations will be set up for attendees to work with Tripos scientists and get a closer look at SYBYL-X, Muse with TriposScore, and other Tripos solutions, and to discuss their individual research interests.

Training agenda 3 November

Users are invited to stay for an optional day of free training on 3 November, where they will experience hands-on training and exposure to the latest enhancements to SYBYL-X.

Training attendees are asked to bring their own laptops if available – Tripos will install SYBYL-X on Windows for use during the training and for an additional 30 day trial.

Topics to be covered during the session include:

1. Introduction to the next-generation SYBYL - SYBYL-X1.1 and SYBYL-X1.2
   • What has changed (e.g. new Selection model and quick access toolbars).
   • Tips and tricks session.
2. Improvements to Docking
   • easy access to fragment guided docking
   • settings which improve scoring (via protein pocket adaptation to each docked pose).
3. Introduction to QSAR workflow
   • running QSAR model generation and analysis in a project based manner
4. Pharmacophore searching with Unity
   • Creating Pharmacophores
   • Running Database Searchs
   • Tips to improving the results of flexible searches