Drug discovery objectives

The objective for Medicinal Chemistry is the identification of the chemical structures for potential new medicines. Eventually, these new medicines will be launched into the market to address unmet medical needs and to improve the quality of life for all human beings. The marketing of new medicines is the lifeblood of the pharmaceutical industry. Due to the broad impact Medicinal Chemistry has in the drug discovery process, it is recognized as a top job for synthetic organic chemists. 

The foundation of the synthetic dye industry is universally attributed to William Henry Perkin on account of his discovery in 1856 of a purple dye which he originally gave the name Aniline Purple, but which was later to become known as Mauveine. Perkin was a young enthusiastic British organic chemist who was carrying out research aimed not initially at synthetic dyes but rather at developing a synthetic route to quinine, the antimalarial drug. His objective in one particular set of experiments was... 

The first edition1 of this book was published approximately 13 years ago. Its primary objective was to present an overview and a "roadmap" of the process of new drug discovery and development, particularly oriented to individuals or companies entering the pharmaceutical field. It was written by one of the authors (Smith), with no contributors, and drawn on Smith s experiences in the industry and field over the course of nearly 40 years. In the second edition, the scope of the first book has been expanded and technical details in the form of hard data have been included. In addition to the editors own commentary and contributions, the major part of the book is the result of contributions of experts in the industry. New chapters on risk assessment, international harmonization of drug development and regulation, dietary supplements, patent law, and entrepreneurial startup of a new pharmaceutical company have been added. Some of the important, basic operational aspects of drug discovery and development (e.g., organizational matters, staff requirements, pilot plant operations, etc.) are not repeated in this book but can be found in the first edition. 

Bajpai, M. Esmay, J. D. In vitro studies in drug discovery and development an analysis of study objectives and application of good laboratory practices (GLP). Drug Metab Rev 2002, 34, 679-689. 

Instead, due to the multi-objective nature of drug discovery, other factors, such as absorption, distribution, metabolism, excretion, toxicity (ADMET), selectivity and cost, molecular screening libraries need to be carefully planned and a number of design objectives must be taken into account (8). In recent times, MLD efforts have been exploring the use of multi-objective optimization (MOOP) techniques capable of designing libraries based on a number of properties simultaneously (9). 

Gillet, V. J. (2004) Designing combinatorial libraries optimized on multiple objectives in methods in molecular biology, in (Bajorath, J., ed.) Chemoinformatics Concepts, Methods, and Tools for Drug Discovery. Humana Press, Totowa, NJ, 275, pp. 335-354. 

Todeschini R, Consonni V (2000) Handbook of molecular descriptors. In Mannhold R, Kubinyi H, Timmerman H (eds), Methods and principles in medicinal chemistry 11. WILEY-VCH, Weinheim. Walters WP, Stahl MT, Murcko MA (1998) Virtual screening — and overview. Drug Discov Today 3 160—178. Ward JH (1963) Hierarchical grouping to optimize an objective function. J Am Stat Assoc 58 236—244. Warmuth MK, Liao J, Ratsch G et al. (2003) Active learning with support vector machines in the drug discovery process. J Chem Inf Comput Sci 43 667—673. 

In the course of meeting its objectives, Chemical Development provides the bridge between new drug discovery and Manufacturing. 

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