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Computer-Aided Drug Design Symposium and Workshop
Linking Design, Biology, Chemistry and Medicine
( 3rd & 4th May 2018, Trinity College Dublin, Ireland )



Program

Symposium


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 EceIntroduction to Computer Aided Drug Design (CADD) and Applications
09:45 - 10:05 Helen SheridanFrom 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
 
10:25 - 10:45 Coffee Break
 
Session 2: Chair: Oliviero Gobbo
10:45 - 11:15 David FinlayMetabolic regulation of immune responses; implications for identifying viable drug targets
11:15 - 11:45 Darren FayneCADD – successful applications by linking design, chemistry, biochemistry, pharmacy and medicine
11:45-12:15 Isabel RozasModelling the target: first model of an ATP-containing B-Raf kinase for structure-based design
12:15-12:35 Tatjana BraunRelative Binding Free Energy Calculations to Accelerate Lead Optimization
 
12:35 - 13:30 Lunch
 
Session 3: Chair: Maria J. Santos-Martinez
13:30 - 14:00 Jorge ValenciaIdentification of active compounds against alpha virus
14:00 - 14:30 Simon LawlessTargeting, Predicting and Unlocking the health benefits of bioactive peptides from food sources
14:30 - 14:45 Gaia ScalabrinoFrom Drug Discovery To Commercialisation - An Integrated Process
14:45 - 15:30 Three Short Oral Presentations (by participants, 15 min each)
 
15:30 - 16:00 Coffee Break + Poster Sessions

Session 4: Chair: Abdulilah Ece
16:00 – 16:05 Session Introduction
16:05 – 16:35 Anders Hogner – Drug Design @ AstraZeneca
16:35 - 17:20 Three Short Oral Presentations (by participants, 15 min each)
17:20 – 18:00 Andreas BenderUsing Chemical and Biological Data for Ligand Design, Mode-of-Action Analysis and Anticipating Toxicity
18:00 Reception, networking and prize ceremony for best poster and best selected speaker
19:00 Social Event

 

Workshop: Computer-Aided Drug Design


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

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



Thanks:
    Schrödinger | Irish Centre for High-End Computing | Bio-Sciences | TopChem Pharma | Astellas Pharma Ireland | Roche | HiTech Health | AssayGenie logo | Conefrey's CarePlus Pharmacy | Meet in Ireland |

Copyright 2018 ABECE Design