Sandor Vajda, Karen Allen, George Keseru, and Adrian Whitty Supported by: NIH R35 GM118078 “Computational Mapping of Proteins for the Binding of Ligands” (PI: Vajda) Fragment-based drug design (FBDD) is a combinatorial approach in which individual fragments binding to regions of the target site are selected from a fragment library, and then combined to form […]
Adrian Whitty, Karen Allen, John Porco, and Sandor Vajda. Supported by: NIH R01 GM117350 “Molecular Mechanism Of The Nfkappab Essential Modulator (Nemo) Scaffold Protein Mutated In Human Immunodeficiencies” (PI: Adrian Whitty) NIH R35 GM118078 “Analysis and Prediction of Molecular Interactions” (PI: Sandor Vajda) NF-κB essential modulator (NEMO) is a component of the Inhibitor of κB […]
BMERC Seminar When: Monday, September 21, 2 pm Where: ENG room 203, 44 Cummington Street Title: Targeting Protein-Protein Interactions and Surfaces of E3 Cullin RING Ubiquitin Ligases with Chemical Probes: Small Molecule Inhibitors and PROTACs Speaker: Dr. Alessio Ciulli Principal Investigator, Reader and BBSRC David Phillips Fellow at the School of Life […]
This Nature Protocols paper describes in details the series of web servers developed based on FTMap including FTSite, to predict ligand-binding sites, FTFlex, to account for side chain flexibility, FTMap/param, to parameterize additional probes, and FTDyn, for mapping ensembles of protein structures. Applications of the FTMap family of servers include determining the druggability of proteins, […]
Our speaker had to cancel his visit this week. We are very sorry for this change. BMERC Seminar When: Thursday, May 29, 11:00 am Where: ENG room 203, 44 Cummington Street Title: Allostery and entropy in molecular recognition Speaker: Anatoly M. Ruvinsky AstraZeneca, R&D Boston, […]
When: Tuesday, May 27, 11:00 am Where: ENG room 203, 44 Cummington Street Title: New Directions in Docking and Scoring Speaker: Dr. Istvan J. Enyedy Biogen Idec, Cambridge, MA Abstract: Target structure-based “hit” optimization in a drug discovery project is challenging from the computational point of view. Scoring functions cannot predict binding […]
When: Monday, April 7, 2:00 pm Where: ENG room 203, 44 Cummington Street Title: Interactive drug discovery technologies as complement to fragment based drug discovery Speaker: Prof. Carlos J. Camacho Department of Computational and Systems Biology University of Pittsburgh Abstract: Although there is no shortage of potential […]
When: Monday, February 24, 2:00 pm Where: ENG room 203, 44 Cummington Street Title: Hybrid computational strategies for inhibitor design: a case study with protein methyltransferases Speaker: Melissa Landon, Ph.D., Schrodinger Inc., Cambridge, MA. Abstract: Protein methyltransferases (PMTs) are attractive epigenetic targets for the development of novel chemotherapeutic agents as well as for the treatment of neurogenerative- and inflammatory- […]
Title: Occupy XLMS: Structural biology for the 99% When: Friday , December 13th; 11:30-12:45am Where: ERB705 Speaker: Dr. Valdimir Svetlov (NYU) Abstract: Mass spectrometry-assisted mapping of covalently crosslinked peptides (XLMS) recently emerged as low-to-medium resolution method of structural analysis of proteins and their complexes. Here we present a robust workflow for XLMS analysis of bacterial transcriptional […]
CAPRI (Critical Assessment of Predicted Interactions) is a community-wide experiment devoted to the prediction of protein complexes based on the structures of the component proteins. The results for targets 43-58 were evaluated at the Fifth CAPRI Evaluation Meeting in Utrecht in April 2013, for 63 predictor groups and 12 automated docking servers. Automatic protein docking […]