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Jas Gata-Aura completed her BSc (hons) at Brighton in Chemistry and Maths in 1995 and her MSc (Chemical Research & Theoretical Chemistry) at University College London with Sally Price in 1996. Her research was based on the application of QM methods (for the first time) to docking of a DNA-intercalator Aclacinomycin A, where she analysed its stacking-interactions with base-pairs as well as the importance of grove-binding.
In 1997 she started as a modeler for BioFocus. Using Tripos, SAS for QSAR and MDL software she took on several Hit-to-Lead, Lead Optimisation and library-generation projects with emphasis on small-molecule modelling and QSAR. For 2.5 years she worked with numerous biotechs and Pharma companies such as Roche and Ribotargets . As the collaborations and the company grew there were changing needs for Informatics Systems, and she was encouraged to set-up an official chemoinformtics division. She was responsible for collating the numerous and disparate information systems into a single central repository using new Oracle and Isis (Host) technology. This also involved workflow-analysis across different departments and stream-lining by bringing in new systems where needed, such as compound purchasing/tracking software.
In Sep 2002 she joined as Applications Scientist for Schrödinger, where she could use her background in modeling and informatics effectively. For over 3 years she has supported all Schrödinger Applications, for Industry in the UK and Scandinavia and more recently academia too. This involves both working one-to-one with clients on their research projects or training, problem-solving or general support. The topics range from ADME/Tox to Pharamacophore perception to Homology Modelling and docking. More recently they have involved the combination of MM and QM methods in light of new advances in Schrödinger protocols such as QM-polarised Ligand Docking.
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| Workshop, 09.00-12.30, 5 July 2006, Chemistry Research Laboratory, Oxford University |
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Advances in Virtual Screening and Structure-based Drug Design
Workshop Instructors: Jas Gata-Aura and Gerd Rather, Schrodinger
This workshop will review a number of recent advancements that have been made by researchers at Schrodinger. These new methods include the accurate treatment of both ligand and receptor flexibility in docking (induced-fit), the use of polarizable ligand charges derived from quantum mechanics for docking and scoring, and docking to conformational ensembles to reduce the rate of false negatives and to improve enrichment factors in database screens. The instructors will provide training sessions to familiarize users with these new tools and demonstrate how they can be used in real-world applications. Topics will include:
*Induced Fit Docking (J. Med. Chem., 2006, 49, 534-553)
*Quantum Polarizable Docking (J. Comput. Chem. 2005, 26, 915-931)
*Virtual Screening Workflow: Automating the process of screening large databases of millions of compounds with a hierarchical approach that leverages three levels of Glide docking accuracy
*Use of conformational receptor ensembles in virtual screening
*Incorporation of ADME properties into virtual screening and lead optimization research
Participants will also take home: a one-year license of Maestro for Windows along with all of the projects presented at the workshop. A one-year license of Maestro for Windows is valued at 500 USD.
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