Symposium
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| 08:00 - 09:00 Registration and poster setup |
| 09:00 - 09:10 Symposium opening welcome by Professor Linda Doyle, Dean of Research |
Session 1: Chair: Darren Fayne |
| 09:10 - 09:15 Session introduction by Prof Mary McCarron, Dean of Health Sciences |
| 09:15 - 09:45 Abdulilah Ece – Introduction to Computer Aided Drug Design (CADD) and Applications |
| 09:45 - 10:05 Helen Sheridan –From Novel Drug Discovery through to the Human trials. Insights into potential benefits of CADD. Setting context for panel discussion |
| 10:05 – 10:25 Panel open discussion How can computational drug design help me? Have you molecules with no target; A target but no therapeutics? Discover the potential benefits of using CADD. See how the experts view your challenge |
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| 10:25 - 10:45 Coffee Break |
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| Session 2: Chair: Oliviero Gobbo |
| 10:45 - 11:15 David Finlay – Metabolic regulation of immune responses; implications for identifying viable drug targets |
| 11:15 - 11:45 Darren Fayne – CADD – successful applications by linking design, chemistry, biochemistry, pharmacy and medicine |
| 11:45-12:15 Isabel Rozas – Modelling the target: first model of an ATP-containing B-Raf kinase for structure-based design |
| 12:15-12:35 Tatjana Braun – Relative Binding Free Energy Calculations to Accelerate Lead Optimization |
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| 12:35 - 13:30 Lunch |
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| Session 3: Chair: Maria J. Santos-Martinez |
| 13:30 - 14:00 Jorge Valencia – Identification of active compounds against alpha virus |
| 14:00 - 14:30 Simon Lawless – Targeting, Predicting and Unlocking the health benefits of bioactive peptides from food sources |
| 14:30 - 14:45 Gaia Scalabrino – From Drug Discovery To Commercialisation - An Integrated Process |
| 14:45 – 15:00 Chetan Chintha – Structure-based discovery of new small molecule modulators of the Unfolder Protein Response (UPR) |
| 15:00 – 15:15 Juan Valverde – Current Opportunities for Funding Collaborative R&D with Industry |
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| 15:15 - 15:45 Coffee Break + Poster Sessions |
Session 4: Chair: Abdulilah Ece |
| 15:45 – 15:50 Session Introduction |
| 15:50 – 16:20 Anders Hogner – Drug Design @ AstraZeneca |
| 16:20 - 16:35 Bhavya Khurana – Revitalizing the Application of Protoporphyrin Photosensitizers via Conjugation in Hydrogel Networks |
16:35 – 17:30 Andreas Bender – Using Chemical and Biological Data for Ligand Design, Mode-of-Action Analysis and Anticipating Toxicity |
| 17:30 Reception, networking and prize ceremony for best poster and best selected speaker |
| 19:00 Social Event |
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Workshop: Computer-Aided Drug Design
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Led by Dr. Abdulilah Ece, Dr. Tatjana Braun and Dr. Darren Fayne
Benefits:
- Hands-on guided workshop, building competency and confidence in using Schrödinger software.
- Certified attendance for undergraduate, postgraduate and postdoctoral students and for Continued Professional Development
- Understand how Schrödinger software can benefit your research project
- Free access to Schrödinger software for 30 days for registered attendees
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09-00 - 10:00 Introduction to the Maestro Interface |
| 10:00 - 10:45 Protein and Ligand Preparation |
| 10:45 - 11:00 Coffee Break |
| 11:00 - 12:00 Molecular Docking I (A short introduction + Docking of the native ligand + RMSD Calculations + Docking of Several Ligands) |
| 12:00 - 13:00 Lunch |
| 13:00 - 14:00 Molecular Docking II |
| 14:00 - 15:00 QSAR |
| 15:00 - 15:20 Coffee Break |
| 15:20 - 16:30 Pharmacophore Modelling |
| 16:30 - 17:00 Discussion & Closing Talks + Certificate of Attendance |
