Cambridge Healthtech Institute & Bio-IT World's Inaugural
Drug Discovery Informatics
June 6-7, 2012
Day 1 | Day 2
WEDNESDAY, JUNE 6
7:30 Conference Registration and Morning Coffee
8:15 Welcome Remarks
Kevin Davies, Ph.D., Editor-in-Chief, Bio-IT World
Ming Guo, Conference Director, Cambridge Healthtech Institute
8:20 Bio-IT World Conferences Review and Keynote Introduction
Janis Landry-Lane, World-Wide Deep Computing Sales, IBM
8:30 Keynote Presentation: The HIV/AIDS Pandemic and Prospects for Control
David D. Ho, M.D., Scientific Director & CEO, Aaron Diamond AIDS Research Center - Biography
Recognized only 30 years ago, HIV/AIDS is arguably the worst plague in human history. Despite enormous scientific progress, this pandemic continues to rage. Effective treatments now extend lives in developed countries, and significant efforts are in place to expand the use of life-saving medications in the developing world. A cure is not in sight and a protective vaccine is, likewise, years away. Nevertheless, slowing or halting the spread of HIV transmission remains the highest priority for scientists engaged in this fight.
9:15 Featured Presentation: Bio-IT Trends from the Trenches
Chris Dagdigian, Founding Partner and Director, Technology, BioTeam, Inc. - Biography
9:45 Integrated Bioinformatics Solutions in Drug Discovery & Development
Yaron Turpaz, Ph.D., Vice President, Informatics & Information Sciences, Research & Development Information, AstraZeneca Plc. - Biography
The acceleration of drug discovery and development across therapeutic areas require the implementation of integrated bioinformatics solutions that bridges multi-dimensional pre-clinical studies with clinical data, including the global integration of internal data with public domain information. We will discuss the challenges and proposed solutions as applied in R&D informatics and information sciences at the pharmaceutical industry, with a focus on scientific impact as a measure of success.
10:15 Coffee Break in the Exhibit Hall with Poster Viewing
Chairperson: Yaron Turpaz, Ph.D., Vice President, Informatics & Information Sciences, Research & Development Information, AstraZeneca Plc.
11:15 Selecting the Right Hits from Massive High-Throughput Screening (HTS) Data – the Nucleozin Story
Richard Kao, Ph.D., Assistant Professor, Microbiology, The University of Hong Kong
Based on the concept of chemical genetics, we have identified compounds that perturbed intracellular trafficking of the viral nucleoprotein (NP) and characterized a compound (nucleozin) that apparently stopped the nuclear localization of the NP. Balb-c mice treated by nucleozin were significantly protected after infection by a hypervirulent strain of influenza A H5N1/Vietnam/1194/04, illustrating the in vivo efficacy of nucleozin in inhibiting H5N1 infection. The informatics behind our HTS data analysis and data mining was one of the key reasons for our successful selection of appropriate candidates for secondary screening and hit validation.
11:45 A Genome-Wide RNAi Screen Reveals Determinants of Human Embryonic Stem Cell Identity
Na Yu Chia, Ph.D., Post-doctoral research fellow, A*STAR- Neuroscience Research Partnership, Duke-National University of Singapore Graduate Medical School
The derivation of human ES cells (hESCs) from human blastocysts represents one of the milestones in stem cell biology. However, the knowledge of what makes hESCs unique from other cells is limited. The molecular processes that underlie the self renewal and pluripotency characteristics of hESCs have been intriguing and elucidating the intricacies within the genome is pertinent to enhance our understanding in them. In order to query the repertoire of genes that are essential for hESCs, we pioneered a high-throughput genome-wide RNA interference screening assay. Interestingly, many novel genes were uncovered and several of them are able enhance the reacquisition of pluripotency in human somatic cells. This will have a positive impact in the generation of renewable sources of personalized cells in cell-based therapies, for congenital, developmental or degenerative diseases in the future.
12:15 Lunch Break
13:55 Chairperson’s Remarks
Anis H. Khimani, Ph.D., Executive Director, Product Management & Marketing, Informatics, PerkinElmer, Inc.
14:00 When Do We Get to Full-Length 3D Protein Structures? Managing the Information Explosion of Intrinsic Disorder
Christopher Hogue, Ph.D., Associate Professor, Biological Sciences, National University of Singapore
While the repertoire of the 3D structure database now seems to have a representative of every possible folded form of protein, this only accounts for 70% of protein sequence. The other 30% is intrinsically disordered and as such can only be described by ensembles of structures, which can be quite large without significant efforts in NMR spectroscopy. We were the first to develop software capable of unrestricted all-atom sampling of protein conformational space with the TRADES package http://trades.blueprint.org over a decade ago, which forms the starting structures for NMR fitting of intrinsic disorder. Today we have been redeveloping the system to help find small ensembles of intrinsically disordered proteins and peptides that are representative of experimental quantities without NMR constraints. Thanks to a new and rapid computation of entropy and a novel combination of two different statistical potentials, it may be soon possible to compute ensembles of reasonable size that match experimental observations of sequence-dependent intrinsic disorder properties. When these ensembles are proven to be reliable in blind-testing, it will be possible to construct data resources combining the 70% of known 3D structures with their disordered components into a resource of full length proteins. With such resources, the missing details about complexes that have large fractions of disordered interactions, like focal adhesions and endocytotic structures, may be fully described in 3D.
14:30 High Performance Computing for Drug Development by K Computer
Hideaki Fujitani, Ph.D., Professor, Research Center for Advanced Science and Technology, The University of Tokyo
The world’s most powerful K computer is used for all atom molecular dynamics simulations to predict the binding affinity of ligand to a pharmaceutical target protein in drug development. Three issues are important: well-equilibrated binding structure, extensive dynamical sampling, and force field. Our protein backbone torsion parameters are determined by comparing with high level ab initio molecular orbital calculations. Consistent force field parameters for protein and ligand are vital for accurate binding affinity calculations.
15:00 Enabling Better Data Interpretation through Content Mashup
Eric Tan, Consultant, Life Sciences, Asia, IP & Science, Thomson Reuters
Life sciences organizations face information overload and are challenged with obtaining proper interpretation of data to achieve actionable results. Accessing content, both public as well as private, through programmatic means can lead to true insights. We will discuss how public and private content can be consumed through a variety of technological means, enabling better, faster decision making.
15:30 Refreshment Break in the Exhibit Hall with Poster Viewing
16:00 Translational Informatics in the Pre-Competitive Era
Anthony Rowe, Ph.D., Principle Scientist, External Innovation R&D IT, Janssen Cilag
We have implemented a BioIT World award winning knowledge management platform - tranSMART - supporting translational research. This platform has been built based on open-source platforms (i2b2, GenePattern, etc.) and now is forming the basis of pre-competitive sharing and mining of clinical and associated molecular data. The adaptation and extension of the system by different academic and non-profit organizations as well as public-private partnerships will be described.
16:30 Scaffold-Based Drug Design: An Efficient Tool for the Discovery of New Molecular Entities
Kam Zhang, Ph.D., Unit Leader, Advanced Science Institute, RIKEN
Scaffold-based drug design uses biochemical assays followed by biophysical methods to screen a library of scaffold-like chemicals. The scaffold candidates are validated based on key interactions with the protein target and a conserved binding mode tolerant to small substitutions. Validated scaffolds are optimized into potent and selective inhibitors through an iterative process. The principles behind this method and its application to the discovery of Zelboraf as a potent and oncogenic mutant BRAFV600E selective inhibitor for the treatment of metastatic melanoma will be described.
17:00 Applications of QM/MM Methods in Drug Discovery
Art Cho, Ph.D., Associate Professor, Chairman of the Department of Biotechnology and Bioinformatics, Korea University
The QM/MM docking method has been developed over last few years and applied to real problems in drug discovery. I will summarize its development and show recent applications of the method. The targets featured in applications range from metalloproteins to ion channels. I will show how consideration of QM energy in protein-ligand interaction greatly improves the binding pose predictions.
17:30 Welcome Reception in the Exhibit Hall with Poster Viewing
Day 1 | Day 2