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- Beger, R
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Nicola Potter is a PhD student at The University of Leeds, working for Dr. Colin Fishwick and Prof. Peter Johnson. She was awarded the Craig Jordan Prize for excellence in Medicinal chemistry in 2005, when she graduated with an Mchem in Medicinal Chemistry from the The University of Leeds.
The Fishwick/Johnson group specialises in computer-aided drug design. Each member possesses the skills of a computational and synthetic chemist. They apply their in house computer programme SPROUT, along with a number of other computer programmes, to a wide range of disease targets.
Nicola’s project focuses on the discovery of novel antibacterial agents through structure-based drug design using SPROUT and virtual high-throughput screening (VHTS) using eHiTS. She specifically works on targeting isoleucyl-tRNA synthetase (IleRS). This project has proven very successful in its initial stages and a number of potential lead molecules have been identified. Small focussed libraries are synthesised to help probe the SAR of all hit molecules. Compounds are sent for biological evaluation against IleRS and active compounds are taken forward.
In her first year as a PhD student she won 1st prise when presenting a poster at the MAPS conference in Leeds. Nicola recently attended and presented a poster at the 5th Joint Meeting on Medicinal Chemistry in Portoroz, Slovenia.
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User-friendly Ligand Filtering and Virtual Screening / Docking, Results and Visualization
Workshop Instructor: Nicola Potter, University of Leeds
We will use the leading edge scientific software of SimBioSys that is both highly accurate and very easy to use. To that end, attendees of this workshop will experience three tools that can make virtual screening a more productive experience. The eHiTS Filter is a ligand based filter that uses the chemical features of a ligand surface to create a pseudo-pharmacophore for rapid screening of large databases. eHiTS is a very accurate fragment-based docking program for both virtual screening and binding pose prediction of ligands. CheVi is an advanced visualization package specifically designed to help users analyze how ligands interact with receptors. In addition, CheVi acts as a front-end GUI to run eHiTS Filter and eHiTS screening / docking jobs.
The workshop will describe a typical work-flow from database to lead and show how tools from SimBioSys can make the process easier. Users will get a hands on lesson on how to use all the tools described above, with specific attention to analysis of interaction results.
Participants will also take home: A FREE unlimited version of the CheVi visualization tool and a two (2) month evaluation version of eHiTS and the eHiTS Filter.
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