April 2019 newsletter
Run Cresset calculations in the Cloud with Cresset Engine Broker™ and ElastiCluster
Paolo Tosco describes how to instantiate a cluster on Google Cloud (or any other cloud platform supported by ElastiCluster) and use it to run calculations with any Cresset desktop application, i.e., Forge™, Spark™ or Flare™, on any platform – Windows, Linux or macOS.
KNIME nodes V2.5.0 released
A new release of workflow components for the KNIME™ environment is now available. This includes nodes for the Machine Learning methods in Forge™, nodes for accessing Flare™ functionality through the Flare™ Python API, and a number of enhancements to existing components.
Electrostatic Complementarity™ scores: How can I use them?
Cresset’s new Electrostatic Complementarity method is a great way of visualizing the electrostatic interactions that a ligand can make with a protein. We also provide a score, so you can measure how complementary your molecule is to its binding site. When should you use the score, and for what? Mark Mackey provides the answers.
Ensemble docking in Flare™
Ensemble docking in Flare enables you to model protein flexibility by docking into multiple alternative active site conformations of the same protein in a single docking run. This gives you the ability to establish which protein conformation gives the best score for a given ligand.
In silico advantages for antibiotic development
Andy Smith details Cresset Discovery Services’ extensive experience working on established and novel anti-microbial targets. We understand the unique challenges of antibiotic development and bacterial resistance and can partner with your development team to reduce your development costs and decrease time to market for new antibiotics.
May 30 • Boston MA, USA
Efficient Drug Discovery Through Connected Chemistry: Effective Real-time Tracking of the DMTA Process
Chemistry in drug discovery, involving design, make, test and analysis, for modern pharmaceutical and biotechnology companies can involve many departments and external providers. This scientific seminar will discuss the challenges faced and present solutions to streamline the process.
June 20-21 • Cambridge, UK
Cresset User Group Meeting
- Invited presentations
- Blazing Light: Combining Computational and Phenotype-based Drug Discovery to Restore Vision University College Dublin, Ireland
- To be confirmed AbbVie, USA
- Experiences in Establishing a Computational Chemistry Platform for Medicinal Chemistry Designers at Cancer Research UK – Manchester Institute CRUK MI, UK
- Drug Repurposing: Computational and Cell-based Approaches University of South Australia, Australia
- A Tale of Hide and Seek: Hit to Drug Candidate Institut Pasteur, South Korea
- Unique insights into GPCR Allosteric Modulators Through the Application of Orthogonal Techniques Spanning Multiple Timescales UCB, Belgium
- Cresset presentations
- Torx: Connected Chemistry
- Cresset Science: The Future Today
- What’s New in the Cresset Desktop Applications: Flare, Forge, Spark
- Introducing PickR: Generate Diverse R-groups for Hit Finding Libraries
Hands-on software workshops for computational, medicinal and synthetic chemists.
Previous event review, poster, presentations
• Review of symposium ‘Innovative Software for Molecule Discovery and Design’, New Delhi, India
• Presentations and poster from 257th ACS National Meeting:
- Using Electrostatic Complementarity™ to design compounds: A new approach to visualize and predict activity
- Finding new chemical matter using electrostatic and shape-based approaches: Successes and failures
- Electrostatic Complementarity™ as a fast and effective tool to optimize binding and selectivity of protein-ligand complexes