Select Conferences |

Agenda

Day One - 20 February

09:00	Chemical Biology Approaches to Target Validation and Discovery Chaired by Alison Hulme
09:05	Evolution of Phage Display: From Bioactive Peptides to Bioselective Nanomaterials Valery Petrenko, Professor, Auburn University Phage display rests on combinatorial chemistry and fusion phage concepts. Fusion of the major coat protein with random peptides resulted in landscape phage libraries—a rich source of molecular recognition interfaces for detection, gene- and drug-delivery systems.
09:35	Identification of Hh Antagonists with Differential Mechanisms of Action Alex Kiselyov, Executive VP of R&D, ChemDiv, Inc. ChemDiv has assembled and screen 7.5K library of Hh modulators. The initial efforts resulted in identification of 23 efficient modulators of the pathway. Progress and further plans of this effort will be reported.
10:05	Coffee break and networking in exhibition hall
10:50	Marked Small Molecule Libraries: A New Approach to Molecular Probe Design Alison Hulme, Lecturer in Organic Chemistry, University of Edinburgh Rapid synthesis of biotinylated and fluorescent molecular probes from small molecule libraries marked with a propargyl group will be illustrated using a library based on the stress activated protein kinase (SAPK) activator, anisomycin.
11:20	In Silico Target validation based on Compound Activity Reprofiling Edith Chan, Head of Molecular Design, Chematica The premise is that if two compounds are highly similar, their bioactivities may be similar too. Target prediction was performed on novel compounds identified in cell-based screen.
11:50	Fragment Library Design for and TINS Screening Against FKBP Herman Verheij, Department Head, Computational Chemistry, Pyxis Discovery Target Immobilized NMR Screening (TINS) is one of the latest developments in fragment based screening. A 2000 compound library has been designed for TINS. Screened against FKBP, several hits were identified and follow-up screening yielded some interesting chemical series that were not yet known to be active against FKBP.
12:20	Lunch and networking in exhibition hall
13:20	Poster viewing
14:20	Advances in Synthesis and Strategy Chaired by Thomas Müller
14:25	Multicomponent Reactions: New Synthetic Opportunities for Privileged Heterocyclic Cores Rodolfo Lavilla, Professor of Chemistry and Molecular Pharmacology, Institute for Research in Biomedicine, Barcelona Science Park New synthetic protocols arise from the use of fundamental O- and N-heterocycles as the key reagents in multicomponent reactions. The participation of cyclic enol-ethers, dihydropyridines and (benzo-fused)azines in these processes lead, in a straightforward manner, to a diverse set of complex drug-like compounds.
14:55	Multicomponent Reactions and Domino Processes: Powerful Tool for Generating Molecular Complexity and Diversity Jieping Zhu, Research Director, Institut de Chimie des Substances Naturelles, CNRS Cyclodepsipeptides displayed a wide spectrum of biological activities. By combining a key multicomponent reaction and a novel cyclization methodology, a two-step synthesis of complex cyclodepsipeptides from simple starting materials have been developed and will be the subject of this presentation.
15:25	Coffee break and networking in exhibition hall
16:10	Efficient Reaction Sequences of Relevance to HT Synthesis Nicholas Westwood, Lecturer, University of St Andrews Establishing efficient synthetic procedures to diverse collections of compounds remains of importance in the early stages of medicinal chemistry projects. Novel routes to medium-sized ring containing compounds will be presented with a particular emphasis on the use of oxidative ring fragmentations.
16:40	Selectivity in the Chemistry of Oxygen-Centered Radicals Jens Hartung, Professor, TU Kaiserslautern Due to their electrophilic behavior in additions to olefinic p-bonds, alkoxyl radicals show unique selectivities that often are not attainable using polar transformations of the derived alcohols.
17:10 .	Diversity-Oriented Syntheses of Heterocycles Initiated by Sequentially Transition Metal-Catalyzed Processes Thomas Müller, Professor of Organic Chemistry, Heinrich-Heine-Universität Düsseldorf Sequentially transition metal catalyzed reactions, where one metal performs several carbo- and heterocyclic frameworks and Coupling-isomerization-coupling, coupling-addition-coupling, and cycloisomerization-condensation reactions as representatives of these new sequential catalytic processes will be presented
17:40	Round table discussion: “Synthesis in Medicinal Chemistry – Quo vadis?”
18:15	Drinks reception compliments of Bioimage

Day Two - 21 February

10:00 Virtual Screening and Drug Design
Chaired by Malcolm Walkinshaw

10:05 Virtual Screening - Problems and Success Stories
Hugo Kubinyi, Professor of Pharmaceutical Chemistry, University of Heidelberg
Over the past decade virtual screening became a routine technique in drug discovery. The lecture will present some problems in protein and ligand pre-processing as well as several success stories in the search for new lead structures.

10:35 Coffee break and networking in exhibition hall

11:20 Ligand Discovery Using the Virtual Screening Program LIDAEUS
Malcolm Walkinshaw, Professor of Structural Biochemistry, University of Edinburgh
A variety of protein targets including immunophilins and cell cycle regulator proteins have been used to test a virtual screening approach for docking small molecule ligands using the program LIDAEUS which has been parallelised to run on the supercomputer BlueGene.

11:50 Lessons Learned in Virtual Screening
Darren Fayne, Senior Research Fellow in Biochemistry, Trinity College Dublin
Insights on the many concerns in virtual screening will be presented, including how best to prepare compound screening databases and approaches for the selection of target appropriate scoring functions so as to maximise returns in subsequent docking runs.

12:20 A Novel Algorithm ConGO for Virtual Screening and Design of Prospective Drugs
Vladimir Potemkin, Professor/Head, Chelyabinsk State University
Novel algorithm for virtual screening and drug design is proposed. In the basis lies comparison of quantum wave functions of bioactive compounds. The orientation of molecules was checked by comparison with X-ray. The predictivity of the algorithm is shown for more than 40 kinds of bioactivity.

12:50 Lunch and networking in exhibition hall

13:50 Poster Viewing

14:50 Lead Optimisation and Discovery in Medicinal Chemistry Chaired by Malcolm Walkinshaw

14:55 ADME Screening: High Throughput versus High Intelligence
Alan Beresford, Senior Research Fellow, Admensa
ADME screening trends and their impact on productivity in Drug Discovery will be explored to offer a structured, intelligent screening approach as an alternative to yet more numbers.

15:25 Coffee break and Poster Award Ceremony

15:55 Discovery of ABT-341, a Potent, Selective and Potentially Next-generation DPP4 Inhibitor for Treatment of Diabetes
Zhonghua Pei, Research Investigator, Abbott Laboratories
Dipeptidyl peptidase IV (DPP4) inhibitors have emerged as a novel treatment for diabetes. The discovery of two Abbott DPP4 clinical candidates, ABT-279 and ABT-341 will be covered. Both ABT-279 and ABT-341 are selective, efficacious and safe agents. Rapid, simultaneous rational design and optimization of multiple series of DPP4 inhibitors will also be discussed.

16:25 Synthesis, Investigation of Molecular Structures and Biological Properties of 8α -Steroid Estrogen Analogues
Svetlana Morozkina, Assistant Professor, Saint-Petersburg State University
8α- steroid estrogen analogues have been synthesized with: 1) significant osteoprotective and cholesterol-lowering actions under the depressed uterotropic activity; 2) fully depleted of estrogen action and hence they are much promising as transport units for other classes of compounds to estrogen targets. 3) significant immunosuppressive properties and high antiatherosclerosis activity under the absence of hormonal action.

16:55 Close of conference