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.
View the preliminary meeting agenda
Following the meeting on November 2, join us for an unique dinner party at KETAO KITCHEN, where you'll socialize with meeting attendees while helping to prepare and enjoy a 3-5 course gourmet meal. Come for the meeting – stay for the fun!
There are no registration fees for this meeting, but space is limited, with a select number of reserved seats for colleagues from academia. Act today to reserve your seat.
Registration is free for colleagues from industry as well as academic institutions, with a select number of seats reserved for colleagues from academia. Space at this event is limited, so get more information and reserve your seat now.
View the training agenda
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 and SLN based cheminformatics Speaker: Michael Beck, Bayer CropScience A certain degree of scattering of data across a large organization can not be avoided. Of course this by itself is a thread. But there are also opportunities coming along with it, in particular to allow for diversity of ideas and approaches with regard to software supported decision processes. In this talk I will present some concepts on how to employ simple web technology in combination with Unity to quickly adapt to life scientists' rapidly changing paradigms, ideas and questions.
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.
Surflex-Dock and the GSK Dataset: A Retrospective Speaker: Essam Metwally, Senior Fellow, Tripos In, “A Critical Assessment of Docking Programs and Scoring Functions,” by Warren et al, several docking programs were evaluated on a pharmaceutically relevant dataset where the results were unknown to the dockers a priori. Surflex-Dock was later evaluated in near identical conditions. While Surflex-Dock was among the top docking programs when used for virtual screening, and the top program when used in “Virtual Crystallography”, the knowledge garnered from the design and setup of the experiment was invaluable. Much of what was learned has since been incorporated into Surflex-Dock and what was learned will be discussed.
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.
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:
