News from Cresset for computational, medicinal and synthetic chemists.
Computational chemistry news from Cresset August 2018
Investigating the SAR of XIAP ligands with Electrostatic Complementarity maps and scores
In this case study, we used the Electrostatic Complementarity maps available in Flare to investigate the protein-ligand electrostatic interactions and the SAR of a set of inhibitors of the X-linked IAP (XIAP)-caspase protein-protein interaction. Electrostatic Complementarity scores calculated with Flare were used to quantitatively model XIAP-BIR3 pIC50.
Outstanding new 3D graphics in Spark V10.5.5
A new patch level release of Spark™, our scaffold hopping and bioisostere replacement application, is now available. Spark 10.5.5 includes improvements to the look and feel, rendering and performance of the graphics of the 3D window. Customers will receive the download link soon. If you’re not currently a Spark customer, request your free evaluation.
Modeling ‘big’: Applying the XED force field to biologics
Cresset is well known for powerful and accurate ligand-centric modeling, and Flare has established our methods for protein-ligand interactions. Work on GPCR modeling and viruses demonstrates the effectiveness and potential of Cresset technology for protein-protein interactions. Martin Slater, Director of Consulting Services, discusses the successes and challenges of modeling ‘big’ – applying Cresset’s XED force field to biologics.
Presentation from 256th ACS National Meeting
See the Rapid and accessible in silico macrocycle design presentation Rob Scoffin presented in the COMP Division at the 256th ACS National Meeting.
- Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action, Journal of Drug Design and Research
- Field Template-based Design and Biological Evaluation of New Sphingosine Kinase 1 Inhibitors, Breast Cancer Research and Treatment
- Identification of Potentially Potent Heme Oxygenase 1 Inhibitors through 3D‐QSAR Coupled to Scaffold‐Hopping Analysis, ChemMedChem
- Kinetic Characterization of Novel HIV-1 Entry Inhibitors: Discovery of a Relationship between Off-Rate and Potency, Molecules
- 2nd-6th, XXV EFMC International Symposium on Medicinal Chemistry, Ljubliana, Slovenia
- Meet us on stand 32 and see our poster ‘Rapid and Accessible In-silico Macrocycle Design-Application to BRD4’
- 10th-12th, 7th RSC/SCI Symposium on GPCRs in Medicinal Chemistry, Verona, Italy
- Meet us in the exhibit area and see our poster ‘Summarizing and Understanding SAR and Activity Cliffs in GPCRs’ (P33)
- 16th-20th, 22nd European Symposium on Quantitative Structure-Activity Relationship, Thessaloniki, Greece
- Oral: Predicting Activity Using the Electrostatic Complementarity of Protein-ligand Complexes
- Poster: Can I Make This Into a Macrocycle? Effective Methods for Fragment Growing, Joining and Cyclization
- 17th-18th, Medicinal Chemistry Summit, Boston, MA, USA
- 19th-21st, RDKit User Group Meeting, Cambridge, UK
- 26th, The Best of Both Worlds: Innovation, Collaboration and Synergy between CROs and their Client Partners, Stevenage, UK
- Poster: Predicting Activity Using the Electrostatic Complementarity™ of Protein-ligand Complexes
- 26th, UK QSAR Fall Meeting, Oxford, UK
- 28th, BioCap, Alderley Park, UK
- Symposium on Streamlining Drug Discovery
- 18th, Cambridge, MA, speakers from: AbbVie, AstraZeneca, Cresset, Elixir Software, Intellegens, Novartis, Optibrium, Takeda
- 23rd, San Diego, CA, speakers from: Cresset, Elixir Software, Intellegens, Lilly, Optibrium, Retrophin, Takeda
- 25th, San Francisco, CA, speakers from: Cresset, Elixir Software, Intellegens, Lilly, Novartis, Optibrium
Computational solutions for drug discovery