Pierre Falson got his PhD at the LYON University. He is a CNRS (National Centre for Scientific Research) Research Director, enzymologist and membrane proteins biochemist, co-leading the Drug resistance mechanism and modulation team in the BMSSI CNRS-UCBL1 Research Unit. PFhas published 54 publications, patented 6 inventions and licensed2 to CALIXAR, a startup which he co-founded. He was awarded in 1991 by the Maurice Nicloux prize from the French Society of Biochemistry and Molecular Biology, in 2010 and 2011 by the “National competition of innovative start-ups” and by the Innovation and Transfer Technology prize from theCNRS.

The “Drug Resistance Mechanism and Modulation” group is studying the molecular and cellular mechanism of multidrug ABC (“ATP-binding cassette”) transporters which are responsible for cellular resistance to multiple chemotherapeutics.

Arvi Rauk has completed his PhD from Queen’s University in Kingston, Ontario and Postdoctoral studies from Princeton University, Department of Chemistry. He has published more than 200 papers in reputed journals and has been serving as an Editorial Board Member of repute.

Dr. Arvi Rauk research interests are in the area of theoretical organic chemistry, with emphasis on free radical structure and reactivity, chiroptical properties, and orbital interaction theory

Shoujun Xu obtained his PhD in Chemistry from the Johns Hopkins University and received Post-doctoral training in Caltech and University of California at Berkeley. His expertise includes magnetic detection, spectroscopy and technology development. He invented the force-induced remnant magnetization spectroscopy (FIRMS) technique. Its high force resolution has enabled a wide range of applications in biochemical research. Multiple papers on prestigious scientific journals have been produced, and several patents have been either awarded or pending.

Dr. Shoujun Xu's research focuses on developing various magnetic-based techniques for molecular and cellular imaging and magnetic resonance imaging. The following is a list of research themes we are currently pursuing. This list will be updated upon the invention of new technologies like Force-Induced Remnant Magnetization spectroscopy (FIRMS), Scanning Magnetic Imaging (SMI), Laser-Detected Magnetic Resonance Imaging (LD MRI) and Atomic Magnetometry (AM)

Concepción González-Bello has obtained her Ph.D. at the University of Santiago de Compostela (USC, Spain) in 1994. She did two predoctoral stays in the University of Gent (Belgium) with Prof. Vandewalle and in the Scripps Research Institute (USA) with Prof. Nicolaou. After three years of postdoctoral stay in the University of Cambridge (UK) with Prof. Chris Abell, she joined USC as an Assistant Professor, and was promoted to Associate Professor in 2003 and obtained the Spanish habilitation to full Professor in 2011. She is a member of the ChemMedChem International Advisory Board and has published about 50 papers in reputed journals.

Research group: Biological Chemistry and Supramolecular. Design and synthesis of new antibiotics and herbicides, Study of biological processes by molecular dynamics, Solid Phase Chemistry: Combinatorial chemistry, development of processes catalyzed by organo-metallic compounds.

Dr. Kal Ramnarayan (Dr. Ram) is the Founder, President, Chief Scientific Officer of Sapient Discovery. Previously, Dr. Ramnarayan Co-founded Structural Bioinformatics, Inc and Cengent Therapeutics, Inc. As part of the senior management team, he participated in raising more than US$ 50M. His technology leadership results in several leads for targets like ALF, PTP1B, SHP-2, DER, TNFR, Her-2, ZAP-70, IKKB, CD45, NY2R amongst others. He has had several successful grants from DARPA and SBIR. He has collaborated extensively with GSK, Novartis, J and J, DuPont, several Japanese, European and American companies in projects for lead discovery. Prior to Structural Bioinfofmatics, Inc., Dr. Ram was Head of Computational Chemistry at ImmunoPharmaceutics Inc., where he designed numerous drug leads, including highly specific endothelin-A receptor antagonists. This became Sitaxsentan, currently in Phase III clinical development by Encysive Pharmaceuticals. Dr. Ramnarayan holds a PhD in molecular biophysics from the Indian Institute of Science, Bangalore and has multiple papers and patents and several other patents pending. He is on the Advisory Board of the IBM BlueGene Initiative, Strand Genomics, Polyclone Bioservices and Keck Research Institute. He is on the Editorial Board of Current Proteomics.

His technology leadership results in several leads for targets like ALF, PTP1B, SHP-2, DER, TNFR, Her-2, ZAP-70, IKKB, CD45, NY2R amongst others.

Alessandra Nurisso has completed her PhD in Structural Glycobiology from Grenoble University (France). In 2010, she joined the Pharmacochemistry Laboratory of the School of Pharmaceutical Sciences of the University of Geneva (Switzerland) as a Post-Doctoral Researcher in Computer-Aided Drug Design. She is currently Lecturer in Medicinal Chemistry at the University of Geneva, at the University of Grenoble, and, since 2013, Chair of Excellence of the University of Geneva (Switzerland). Her current research focuses on in silico driven strategies for the design of novel molecules targeting epigenetic enzymes

Her research interest includes studies on promising anticancer agents

Yanli Wang obtained her PhD in Computational Biology in 1995 from Peking University, China and completed Postdoctoral studies from the National Institute of Cancer and National Center for Biotechnology Information (NCBI) during 1995-1998. She is currently the lead scientist of NCBI, primarily responsible for managing the PubChem bioassay resource. She has published more than 40 papers in reputed journals.

Medicinal chemistry and drug discovery

Andreia Valente completed her Ph.D. in 2010 from the Université de Lille I (France) on the field of Polymerization Catalysis. Then she joined the Organometallic Group at Faculty of Sciences,University of Lisbon (Portugal) where she got a first post-doc position in synthesis of organometallic compounds for nonlinear optic applications, followed by a second post-doc in the field of medicinal inorganic chemistry. Sheis presently a researcher (academic)at the same Institution, directing now her efforts to the synthesis of new polymer-metal complexes as targeteddrug-delivery systems in view to cancer therapy. To this ending, A. Valente counts with a multidisciplinary and enthusiastic team.

Medicinal Chemistry and Drug Delivery System

Prof. Tepe recieved his PhD from the University of Virginia in 1998 with Prof. T.L. Macdonald and completed his post-doctoral studies with Prof. R.M. Williams at Colorado State University in 2000. Research in his lab is primarily focused on the synthesis and use of natural products and their analogues to interrogate proteasome-mediated signaling pathways. Using the new synthetic methods, drug-like derivatives of natural products are prepared and interrogated for their clinical significance in vitro, cell culture and animal models. For his academic drug discovery efforts aimed at multiple myeloma, he received the American Cancer Research Scholar award, Senior Award from the Multiple Myeloma Research Foundation in 2008, and Multiple Myeloma senior award in 2010, and the International Myeloma Senior Award in 2013.

His research program provides an interdisciplinary blend of synthetic and medicinal chemistry that includes the total synthesis of natural products, the discovery of new reactions, as well as the evaluation for their cellular mechanism and medicinal properties. Natural products are still the primary source for medicines, and marine sponge metabolites represent a highly diverse and complex class of natural products with remarkable biological activities. Our laboratory is focused on the total synthesis of marine sponge alkaloids, to examine their potent anti-cancer and anti-neurodegenerative properties.

Tatsuya TAKAGI has completed his Ph.D. at the age of 32 from Osaka University.At that time, he had been an Assistant Professor of School of Pharmaceutical Sciences, Osaka University for 5 years. Then, since 1993, he had worked for the Genome Information Research Center, Osaka University as an Associate Professor until he became a professor of Graduate School of Pharmaceutical Sciences, Osaka University in 1998. He has published more than 100 papers in reputed journals and serving as Chairman of Division of Structure-Activity Relationship of the Pharmaceutical Society of Japan.

Genome Information Research

Dr. Victor J. Hruby is a Regents Professor in the Department of Chemistry and Biochemistry at the University of Arizona. He received his PhD at Cornell University in Theoretical Organic Chemistry and did a Postdoctoral studies with Nobel Laureate Vincent du Vigneaud. He has been a professor at University of Arizona since 1968 where he has joint appointments in the Neuroscience Program, Medical Pharmacology, and Bio5 among others. Dr. Hruby’s research interests are in the chemistry, biophysics, molecular pharmacology, molecular biology of peptide hormones and neurotransmitters and their receptors, transduction systems and in the design, synthesis and bio evaluation of novel ligands for the treatment of degenerative diseases.

Professor Hruby’s research has been primarily in the chemistry, conformation-biological activity relationships, molecular mechanisms of information transduction and of molecular diseases associated with peptide hormones and neurotransmitters and their receptors that modulate health, disease and human behavior. Specific methods and approaches used in this research include: de novo design of biologically active peptides and peptidomimetics; peptide and peptidomimetic synthesis; asymmetric synthesis; design and asymmetric synthesis of novel amino acids; computational chemistry; conformational analysis using NMR, X-ray crystallography and other biophysical tools; combinatorial chemistry; conformation-biological activity relationships; the design, synthesis and biological evaluation of peptide and peptide mimetic ligands that affect pain, addictions, feeding behaviors, pigmentation, sexual behavior and motivation, glucose homeostasis, cancer and other biological effects; peptide mimetic design; and the structure-function of G-protein coupled receptors. The Hruby group also is developing new synthetic methodologies for the assembly of multimeric ligands for the detection and treatment of pain, cancer and other diseases; a new approach to design of ligands for disease states involving the concept of overlapping pharmacophores to address several receptors simultaneously in a single molecular ligand. Professor Hruby has published over 1000 articles, reviews, chapters, commentaries and editorials and has over 25 patents and patent filings. Victor Hruby has received numerous awards and honors, including a Guggenheim Fellowship (1984), the Alan E. Pierce Award (now the Merrifield Award) (1993), a Senior Humboldt Fellowship (1999-2000), the American Chemical Society Ralph F. Hirschmann Award (2002), the Arthur C. Cope Scholar Award (2009), the Murray Goodman Award (2011), the ACS Medicinal Chemistry Hall of Fame (2012) and the Meienhofer Award (2012).

Thorsten Nowak completed his PhD from the University of Cambridge (UK) in the areas of aldol methodology and natural product synthesis. In 1996 he joint AstraZeneca where he worked on all stages of drug discovery from target to candidate selection in medicinal chemistry as team leader and project manager. His keen interest in new technologies motivated a career move from big pharma to platform technology business in 2012 when he joint C4X Discovery. In his current role he is responsible for all internal drug discovery projects at C4X Discovery as well as continued development of the technology in the context of application to drug discovery.

The spotlight in drug discovery and design has been firmly centred on “quality” and “efficiency” in an endeavour to improve productivity and reduce high development attrition rates. In particular, much attention has been focused on measured and predicted drug property optimization because this is expected to significantly impact both the quality and the efficiency of drug design. With such a dominating focus, it is right to ask if other important aspects of drug design are being generally overlooked by the medicinal and computational chemistry community. This presentation aims to make a case for the increasingly clear importance (and therefore necessary adoption) of conformational design in harmony with property optimization. It is argued that the impact of creatively applied conformational design based on a validated experimental foundation will lead to a number of benefits and can be far reaching. For example, limiting shape diversity whilst gaining a deep understanding of shape giving structural features presents a complementary approach to property based design. It will lead to a tighter integration of the highly complementary medicinal and computational chemistry workflows. And importantly, it will provide undoubtedly a driver to re-invigorate the development and creative exploitation of experimental methods aimed at describing and predicting the conformational behaviour of small molecules in solution. Hence, conformational design based on experimental evidence offers new drivers for innovation in drug discovery.

Marc Le Borgne has completed his PhD at the age of 31 years from Nantes Atlantic University after Pharmacy studies (6 years). He is the director of EA 4446 B2MC, a research group dedicated to Drug Design, Synthesis and Structural Optimization. He has published more than 60 papers in reputed journals and is serving as an editorial board member of Pharmaceuticals (since 2016). He gave some invited lectures abroad (Saarbrück, Duesseldorf, Oslo, Tromsø, Bergen, Debrecen, Sacramento, Helsinki, Oulu...). He is developing bioactive small molecules targeting kinases, efflux pumps and CYPs

Design, synthesis and structural optimization of functionalized small molecules as anticancer agents (CK2, Dyrks), efflux pump inhibitors (Pg-p, BCRP) and anti-infective agents (CYP51, vaccines). Some scaffolds developed: indole, naphthyridine, indeno[1,2-b]indole, steroids, peptidomimetics, polysialic acid.

Dr. Carsten Detering obtained his PhD in Physical Chemistry from the Freie Universitaet Berlin in Germany in 2001. He did his Post Doc at the University of Washington in Seattle where he worked on the application of docking software for nucleic acid drug targets and rational design of new inhibitors for a malaria project. In 2005 he came to BioSolveIT in Germany as an Application Scientist first, later filling the position of Senior Key Account Manager and Executive VP of Sales, North America, before moving back to Seattle as CEO of BioSolveIT Inc, the north American subsidiary of BioSolveIT.

He worked on the application of docking software for nucleic acid drug targets and rational design of new inhibitors for a malaria project.

Bin Xureceived his Ph.D. from Case Western Reserve University in 2004; and followed by postdoctoralstudies at Fred Hutchinson Cancer Research Center. Since 2011, he has been a tenure-track Assistant Professor in the Department of Biochemistry and Center for Drug Discovery at Virginia Tech. His research interests concern cell surface receptor-ligand binding, receptor signaling, novel ligand and receptor discovery, and translational structure-based and computer-aided ligand design with applications to novel peptide hormones and natural products relevant to diabetes, obesity,neurodegenerative diseases, and nanomedicine. He has published more than two dozens publications in premier international peer-reviewed journals.

His research interests concern cell surface receptor-ligand binding, receptor signaling, novel ligand and receptor discovery, and translational structure-based and computer-aided ligand design with applications to novel peptide hormones and natural products relevant to diabetes, obesity,neurodegenerative diseases, and nanomedicine

Mitsuji Yamashita was born in 1944 and has completed his PhD at the age of 27 years from Nagoya University, Japan, and postdoctoral studies from Toyota Science and Chemistry Research Institute, Japan, and Iowa State University, USA. He was a visiting professor of University of Massachusetts at Amherst, USA, and a researcher of Oxford University, UK, in 1994. He was promoted to be a professor of Graduate School of Science and Technology, Shizuoka University, Japan, in 1998 and retired at the age of 65 years old, and he is now a professor emeritus and specially-appointed professor of Shizuoka University, Japan. His research field is now focused on medicinal materials based on chemistry of carbohydrates and heterocycles. He has published more than 175 papers and patents as well as four books. Mitsuji Yamashita is now mainly concentrating in the research and development of phospha sugar antitumor agents and sugar dendritic Gd-DTPA MRI contrast agents for innovating in medical treatment for cancer patients.

By this research, novel multiple type low-molecular-weight antitumor agents of phospha sugar derivatives, which target IER5/Cdc25B and innovate in chemotheraputic treatment for cancer patients of various type of cancer cells, are developed. Sugar derivatives, whose oxygen atom in the hemiacetal ring is replaced by a nitrogen or a sulfur atom, etc., are called as pseudo sugars and well investigated. Among pseudo sugars phospha sugars in which the oxygen atom in the hemiacetal ring of sugars is replaced by a phosphorus moiety are not so well investigated in spite of important biological activities being expected for the pseudo sugar analogues. We have developed novel synthetic methodologies for preparing phospha sugar derivatives and constructed their compound library, and then preclinical evaluations have been carried out. Among the compound library of the phospha sugar derivatives, branched novel low-molecular-weight di- and tri-bromo deoxyphospha sugar derivatives (DBMPP and TBMPP) as well as some substituted phospha sugar analogues were found to exert novel, potential, and wide spectral antitumor activities by MTT in vitro evaluation method. The characterization and mechanism elucidation of these phospha sugar derivatives by flow cytometry and Western blotting showed that phospha sugars DBMPP and/or TBMPP enhanced the expression of cancer suppressors and suppressed the expression of cancer accelerators. Phospha sugar derivative TBMPP enhanced the expression of IER5 and then suppressed the expression of Cdc25B, which is the common and essential factor to act at the mitosis stage of the tumor cell cycles. Therefore, phospha sugar derivatives might induce apoptosis at G2/M stage and inhibit various kinds of cancer cells’ growth. In vivo evaluation for TBMPP against K562 cell transplanted to a nude mouse was checked visually to be successful. We are expecting that phospha sugars may be developed to be clinically useful novel antitumor agents.

In the past 14 years Istvan J Enyedy has been involved in new target evaluation, hit finding, and hit-to-lead optimization projects for several types of target classes using both ligand and structure-based methods. He is coauthor on more than 30 publications and 9 patents/applications. He received his PhD in 1998 at Catholic University of America, Washington DC, and did postdoctoral training in Dr. Shaomeng Wang’s group at Georgetown University Medical Center, Washington DC. Between 2001 and 2008 he worked at Bayer Pharmaceuticals, West Haven CT and Novartis Institutes for Biomedical Research in Cambridge MA. Since August 2008 he has been working at Biogen Idec, in Cambridge MA.

Lead the Computational Chemistry Focus group with two direct reports. Supported drug discovery projects in oncology, immunology, and neurology. Proposed new target for oncology in collaboration with Pathology Group. Contributed to Oncology Project Initiation and Target Evaluation Groups. Initiated and supervised building and implementing in silico ADME prediction tools. Designed libraries for R-group optimization of cores considered by project teams. Supported hit-to-lead optimization for cardiovascular, diabetes, and oncology projects. Supported fragment-based screening efforts in Cambridge, MA. Proposed libraries for hit-to-lead optimization and corporate collection enrichment.