As part of our sponsorship of the MM2012 conference on molecular modelling, NeSI is delighted to be hosting a seminar on computational chemistry by one of the field's leaders.
Applications of Accurate Kinase Virtual Screening for Drug Discovery: enzymatic, cellular, and selectivity predictions – without crystal structures, and with or without training data
Virtual screening with accuracy comparable to experimental High-Throughput Screening (HTS) has been a goal of computational chemists for at least 25 years. It is finally possible for the kinase protein family. Three novel kinase virtual screening methods achieve unprecedented speed and accuracy by including massive amounts of IC50 and structural data from previous kinase targets into models for each new kinase: the 2D “Profile-QSAR” meta-QSAR, the Kinase-Kernel chemogenomic model, and the 3D Surrogate AutoShim docking method. Between the methods, 2 billion activity predictions have been made for 4 million internal and commercial compounds across 500+ kinases, so initial kinase virtual screening is now a table lookup. The methods have been applied to over 4 dozen active Novartis projects, at all stages of discovery, with external R2=0.35–0.7 and enrichments of 20x–60x. AutoShim and Profile-QSAR have also been extended to Serine and Cystine Proteases.
The methodologies will be described and examples will be presented from all stages along the drug discovery pipeline, from finding tool compounds for early target validation to finding backup chemistries for successful projects going into the clinic.
About the Speaker
Eric Martin received a Ph.D. in physical organic chemistry from Yale University. He has worked in computational chemistry, analytical instrument development, environmental-fate modeling, drug design and herbicide design for over 25 years. He is best known for starting the field of combinatorial library design in 1993. His recent research focuses on iterative kinase virtual screening by docking with target-customized scoring functions, and data-driven modeling methods that treat individual kinase drug targets as members of a family, rather than as idiosyncratic protein targets. He was recently awarded the lifetime title of Novartis Leading Scientist.
20th August 2012
Room 407, Building 301
Please contact Dr Jack Flanagan indicating your interest.
Details for video conferencing facilities have not yet been confirmed. If you would like to attend remotely, please contact Tim McNamara to be included in the details.
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