|
|
|
Agenda
Day 1 - 24 October
|
09:00 |
New Strategies in Virtual Discovery
Chaired by Malcolm Walkinshaw, Professor of Structural Biochemistry, Edinburgh University |
|
09:05 |
Combination of Pharmacophore- and Protein-Based Virtual Screening to Identify Novel Bioactive Molecules
Wolfgang Sippl, Professor of Pharmaceutical Chemistry, Martin-Luther-University of Halle-Wittenberg
Findings suggest that high quality homology models can be used as structural basis for lead finding of yet not crystallized protein targets and are able to provide important information concerning their biological effects. |
|
09:35 |
A Novel Technique for Virtual Discovery for Study of Multistage Bioprocesses
Vladimir Potemkin, Dean of Chemical Department, Head of Laboratory of Theoretical Problems of Organic Chemistry, Chelyabinsk State University
The method allows presupposing the metabolism of a drug and simulating its movement to the receptor through water and membrane, taking into account the interaction with competitive sites. It also creates pseudo-atomic receptor model. |
|
10:05 |
Coffee Break and Networking in Exhibition Hall |
|
10:50 |
Developing the Drug Discovery Portal @ Strathclyde
Simon Mackay, Chair of Medicinal Chemistry, University of Strathclyde
The Drug Discovery Portal @ Strathclyde will bring cohesion to the rich, but isolated resources in drug discovery in Scottish universities and beyond. This accessible central resource for medicinal chemists and biologists will boost their research through compound-target matching. |
|
11:20 |
Modern Agrochemical Research – A Missed Opportunity for Drug Discovery?
John Delaney, Screen Inputs Consultant, Syngenta
Similarities between agrochemical and pharmaceutical research will be presented, highlighting opportunities for drug discovery offered by pesticide related compounds, particularly with regard to herbicides and compounds with “lead-like” physical properties. |
|
11:50 |
A Knowledge-Based Scheme for Building Efficient ADME-Tox Predictive Tools
Elodie Dubus, Application Scientist, Aureus Pharma
A knowledge management platform focused on ADME properties of drugs and on hERG channel blockers in conjunction with ADME-Tox computational tools have been successfully used to design in silico models for the early identification of unwanted side activities. |
|
12:20 |
Lunch and Networking in Exhibition Hall |
|
13:15 |
Poster Viewing |
|
14:00 |
Virtual Screening
Chaired by Martin Harrison, Associate Principal Scientist, AstraZeneca |
|
14:05 |
Database Mining and Ligand Discovery Using the Virtual Screening Program LIDAEUS
Malcolm Walkinshaw, Professor of Structural Biochemistry, Edinburgh University
In massively parallel docking runs it is possible to store top scoring poses for millions of compounds docked into all available classes of protein binding pockets. Such data can be used to generate novel chemical descriptors and provides new ways of classifying chemical families. |
|
14:35 |
In silico Toxicology
Cédric Merlot, Head of Research Knowledge Management & Computational Chemistry, GenKyoTex
The presentation will discuss the advantages of in silico models for early toxicity assessment. In particular, showing how can they help to take informed decisions before spending huge amounts of money. |
|
15:05 |
Coffee Break and Networking in Exhibition Hall |
|
15:50 |
Multifaceted Virtual Screening Methods for G Protein-Coupled Receptors: Identification of Novel Virtual Hits
Mariam Degani, Professor in Pharmaceutical Chemistry, Institute of Chemical Technology, University of Mumbai
The generation and validation of pharmacophore models based on existing active ligands and homology models based on bovine rhodopsin structure and their use for virtual screening will be presented. |
|
16:20 |
Towards Understanding and Eliminating False Positives in Virtual Screening
Keith Davies, Scientific Director, Treweren Consultants
This work suggests that scoring functions are not to blame for Virtual Screening false positives. Inactive molecules often utilise space within the receptor site which is not occupied by inhibitors. |
|
17:00 |
Drinks Reception compliment of CombiChem.net |
Day 2 - 25 October
|
09:30 |
Virtual Screening (Continued)
Chaired by Martin Harrison, Associate Principal Scientist, AstraZeneca |
|
09:35 |
Virtual Screening in Lead Discovery
Hugo Kubinyi, Professor of Pharmaceutical Chemistry, University of Heidelberg
Over the past decade virtual screening became a routine technique in drug discovery. Some problems but also some success stories of virtual screening in the discovery of new lead structures will be discussed. |
|
10:05 |
East Meets West: Virtual Screening of Herbs Used in Traditional Chinese Medicine
Dave Barlow, Senior Lecturer and Head of Pharmaceutical Chemistry, Pharmacy Department King’s College London
Potential inhibitors against therapeutically important molecular targets have been identified by Random Forest screening of 8264 phytochemicals from herbs commonly used in traditional Chinese medicine. 62% of the herbs are shown to contain compounds with clinical potential. |
|
10:35 |
Coffee Break and Networking in Exhibition Hall |
|
11:20 |
Case Studies and Success Stories
Chaired by Hugo Kubinyi, Professor of Pharmaceutical Chemistry, University of Heidelberg |
|
11:25 |
Contribution of Scaffold Hopping in Drug Design
Ismael Zamora, Associate Professor, Pompeu Fabra University
New drug design is a complex process that should integrate data and models from pharmacodynamic (potency and selectivity), ADME, Toxicology, intellectual property and the synthetability of the proposed compound. A methodology that integrates all this information for four analyzed targets will be presented. |
|
11:55 |
Physics-Based Virtual Screening
Andrew Sparkes, Senior Account Manager, Schrödinger
Understanding the underlying physical chemistry forces at play as well as the IT/Communication required to benefit this knowledge has meant the requirement for continual development of better tools to tackle Virtual Screening and related tasks in Drug Discovery. |
|
12:25 |
Lunch and Networking in Exhibition Hall |
|
13:20 |
Poster Viewing |
|
14:00 |
Development of Grid Based Pharmacophore Toolkit
Martin Harrison, Associate Principal Scientist, AstraZeneca
Many of the applications of PharmaGrid can be utilised in both structure based and non-structure based projects. An overview of the software and examples of its use in a project setting will be presented. |
|
14:30 |
An NMR Study of the Inhibition of Proteases by Glyoxal Inhibitors
Paul Malthouse, Professor / Head of Subject for Biochemistry, University College Dublin
In this work NMR is used to show that the glyoxal group (RCOCHO) is a versatile inhibitor warhead, which by adjusting its hydration state can mimic tetrahedral intermediates formed by different classes of protease. |
|
15:00 |
Coffee Break and Poster Award Ceremony |
|
15:30 |
In silico ADMET Traffic Lights and PhysChem Scores and Their Application to Kinase Inhibitors
Mario Lobell, Computational Chemist, Bayer HealthCare
A system for the in silico ADMET characterization of HTS hit structures is introduced. The generated output is easy to interpret due to the intuitive traffic light colour scheme and a scoring system in the convenient range from 0-10. |
|
16:00 |
Novel Targets in Drug Design: Enzymes in the Protein Ubiquitination Pathway
Amit Banerjee, Assistant Professor, Wayne State University
Work on utilization of the ubiquitin conjugation pathway as target for therapeutic intervention against cancer will be presented. Potent inhibitors of ubiquitination sub-pathways have been obtained, including those that are vital for the survival of aggressive cancer cells/tumours but not of normal cells. |
|
16:30 |
Close of Conference | |