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European BioPharmaceutical Review

Biochemoinformatics: Integrating Bioinformatics and Chemoinformatics for Drug Discovery and Development

A unique characteristic of the post-genome drug discovery and development process is the accessibility of a wide range of highly parallel and high-throughput experimental tools that are generating huge amounts of diverse data, including sequence data, chemical structure information, biological activity patterns and global expression profiles in mRNA, protein and other molecular levels. Integrating and making sense of biological data with chemical information poses a unique challenge to the scientific community.

The distinct nature of biological and chemical information requires the integrated capabilities of both bioinformatics and chemoinformatics to decipher existing and hidden relationships. It is essential for users to effectively access the diverse types of data and to extract as much information as possible in order to make a well-informed decision on which drug candidates should be advanced into preclinical and clinical development. This article discusses the challenges in, and potential solutions for, integrating and analysing biological and chemical information under the new umbrella of biochemoinformatics or chemobioinformatics.


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By Dr Leming Shi, Principal Investigator and Dr Weida Tong, Director at the Center for Toxicoinformatics, National Center for Toxicological Research (NCTR) of the Food and Drug Administration, USA, and Dr Xian-Ping Lu, Chief Scientific Officer at Chipscreen Biosciences Ltd, China

Dr Leming Shi was Co-founder and Director of Informatics of Chipscreen Biosciences from 2001 to April 2003, when he rejoined the NCTR as a Principal Investigator in biochemoinformatics. Dr Shi has a BSc in Analytical Chemistry from Hunan University, an MSc in Computational Chemistry from the University of Science and Technology of China, and a PhD in Computational Chemistry from the Chinese Academy of Sciences (CAS). Dr Shi has held positions as an Associate Professor in the CAS, a Research Associate at Case Western Reserve University, a Visiting Fellow at the NIH, a Scientist at the FDA's NCTR, and a Senior Scientist at American Home Products and BASF.

Dr Weida Tong joined NCTR as Director of Center for Toxicoinformatics for applying and integrating approaches from multidisciplinary fields of bioinformatics, chemoinformatics, computational toxicology, and information technologies with the objectives of knowledge discovery and the elucidation of mechanism of toxicity in June 2002. Dr Tong received his BSc in Chemistry and PhD in Polymer Chemistry from Fudan University, and was a research associate in Computational Chemistry for six years at the University of Missouri-St Louis. In 1996, he joined an on-site IT contractor at the FDA's NCTR to develop chemoinformatics approaches for managing and predicting hormone-related and endocrine-disrupting compounds. He then became Manager of the Computational Science and Bioinformatics group for genomic, proteomic and metabonomic research as well as traditional toxicological studies at NCTR.

Dr Xian-Ping Lu was Director of Research at Galderma R&D in Princeton before leading a group of scientists trained in the US to found Chipscreen Biosciences Ltd, a chemogenomics-based drug discovery company, and becoming Chief Scientific Officer. Dr Lu is experienced in drug discovery and development with more than 20 inventions and patent applications in several small molecule therapeutic areas. Dr Lu gained a BSc in Biochemistry from Sichuan University, and an MSc in Biochemistry and PhD in Molecular Biology from Peking Union Medical College and The Chinese Academy of Medical Sciences. He finished his postgraduate Pharmacologist Fellowship at the Department of Pharmacology of the University of California, before continuing his postdoctoral research at Burnham Institute prior to participating in founding Galderma Research Inc and Maxia Pharmaceuticals in San Diego in 1995.

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Dr Leming Shi
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Dr Weida Tong
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Dr Xian-Ping Lu
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