October 2018 newsletter

Sneak peek: PickR to select electrostatically diverse monomers for libraries

PickR will be a new command line application to generate diverse R-groups for library design. Tim Cheeseright takes a peek at the results from using PickR to cluster 1000 amino side chains.

Make the molecules that matter

Watch our short video to see how Cresset Discovery Services works alongside your chemists to solve problems, provide fresh ideas, remove roadblocks and add direction and insight.

RDKit User Group Meeting review

Paolo Tosco reviews the RDKit UGM – one of his favorite scientific events of the year. From his presentation about the integration of RDKit in Flare, our structure-based design tool, and in particular on its usage from Python through the built-in Jupyter Notebook interface, to what’s new in RDKit, GSoC RDKit-MolVS integration, open source programs built on the RDKit, RDKit in the modern biotech and cheminformatics problems – Paolo discusses them all.

Introducing Andy Smith, Discovery Services Scientist

Andy Smith has joined Cresset Discovery Services, where he will work on customer projects. Read about his computational chemistry journey so far, including work on GPCRs, structure-based design, anti-infectives, oncology and crop protection.

Recent news

• Cancer Research UK Manchester Institute enhances toolkit for computational and medicinal chemists with Flare for structure-based drug design
• Cresset and Elixir collaborate to deliver efficiencies to the Design Make Test Analyze (DMTA) Cycle

Citations

• In Silico Discovery of a Small Molecule Suppressing Lung Carcinoma A549 Cells Proliferation and Inducing Autophagy via mTOR Pathway Inhibition, Mol. Pharmaceutics, Article ASAP, DOI: 10.1021/acs.molpharmaceut.8b00996
• A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands, Marine Drugs. 2018; 16(10):384
• Synthesis, Anti-Inflammatory Activity, and In Silico Study of Novel Diclofenac and Isatin Conjugates, International Journal of Medicinal Chemistry, vol. 2018, Article ID 9139786, 11 pages, 2018

See these and other citations.

Upcoming events

November 2018

• 31 October-2 November, AusBiotech 2018, Brisbane, Australia
  • Meet us at booth 45
• 1-4, Informatic Tools in Drug Discovery and Delivery, Patiala India
  • Workshop: Electrostatic Complementarity™ as a New Approach to Visualize and Predict Activity
• 11-13, 14th German Conference on Chemoinformatics, Mainz, Germany
  • Poster: Predicting Activity Using the Electrostatic Complementarity™ of Protein-ligand Complexes
• 20, Innovative Software for Molecular Discovery and Design, Lucknow, India
• 22, Innovative Software for Molecular Discovery and Design, Hyderabad, India
• 30, MGMS Young Modellers’ Forum, London, UK

2019

• June 20-21, Cresset User Group meeting 2019

See all events.