A series of 75-minutes workshops will be organised each day during the lunch break. Please register for the workshop at the welcome desk during the congress.
Monday August 27 | 13:30-14:45 | Ligand Profiling Using Pharmacophores
Presenter: K. Nadassy
Ligand profiling can provide valuable information on potential adverse drug reactions, off-target effects and drug repurposing. We will present and demonstrate new pharmacophore-based ligand profiling tools available within Discovery Studio 3.5. In collaboration with Prof. Didier Rognan, CNRS Strasborg, a library of pharmacophore models (PharmaDB), derived from over 7,000 protein-ligand complexes, is now available.
The workshop will demonstrate practical application of ligand profiling in the context of PharmaDB.
Interested participants should sign up directly with firstname.lastname@example.org
Tuesday August 28 | 13:30-14:45 | Visual Lead Optimisation
Presenters: M. Gastreich, C. Lemmen
LeadIT has been designed for rapid innovation in the drug discovery process. It combines the idea generator for scaffold hopping (ReCore) with our world-renowned docking engine (FlexX) and our novel break-through technology for affinity assessment (HYDE). All wrapped in an easy to use GUI, this is a team-building software for Medicinal and Computational Chemists alike.
In this workshop you will:
- learn how to unleash the power of innovation of LeadIT for your discovery project
- study your target in detail and employ our trademark concept: ‘visual affinities’ to optimise a lead
- see how ReCore gets you thinking about entirely novel ways to replace, merge and link fragments
Bring your own laptop to make this a hands-on experience. After the workshop, each participant will receive a FREE 3-month license to continue practicing on your own.
Wednesday August 29 | 12:45-14:00 | Ligand Design and Water Thermodynamics - SZMAP at Work
Presenter: P. Hawkins
SZMAP applies rigorous Poisson-Boltzmann electrostatics to modelling water energetics in a protein binding pocket. The application of SZMAP to a number of different problems in drug design will be presented to illustrate the utility of the various types of calculation available in SZMAP: de novo design, lead-hopping and potency optimization. Some example SZMAP outputs will be presented and analysed, with an emphasis on extracting actionable knowledge and making useful design decisions from the data. The newly released tool GAMEPLAN, designed to suggest modifications to ligand structure based on water energetics in the immediate environment of a ligand, will also be presented.
Thursday August 30 | 13:30-14:45 | Introducing Open PHACTS
Presenter: L. Harland, P. Groth, C. Lemmen, O. Taboureau, J. Mestres, V. de la Torre
The workshop will publicly present the first results of the IMI project Open PHACTS, which is producing an open, integrated and sustainable knowledge resource for drug discovery.
In this workshop we will present a number of ways to access the Open PHACTS platform, including a web based interface, in order to demonstrate the usefulness of the knowledge resources produced by the consortium to answer relevant research questions. We will also show a variety of Exemplar applications that represent specialized interfaces developed on top of the knowledge resources for addressing specific needs in the field of drug discovery.
Most of the presentations will include live demos of the diverse software mentioned above.