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. 2006:69–114. doi: 10.1007/0-387-28014-6_4

Pharmaceutical Drug Discovery: Designing the Blockbuster Drug

David Jesse Cummins 3
Editors: Angela Dean1, Susan Lewis2
PMCID: PMC7121638

Abstract

Twenty years ago, drug discovery was a somewhat plodding and scholastic endeavor; those days are gone. The intellectual challenges are greater than ever but the pace has changed. Although there are greater opportunities for therapeutic targets than ever before, the costs and risks are great and the increasingly competitive environment makes the pace of pharmaceutical drug hunting range from exciting to overwhelming. These changes are catalyzed by major changes to drug discovery processes through application of rapid parallel synthesis of large chemical libraries and high-throughput screening. These techniques result in huge volumes of data for use in decision making. Besides the size and complex nature of biological and chemical data sets and the many sources of data “noise”, the needs of business produce many, often conflicting, decision criteria and constraints such as time, cost, and patent caveats. The drive is still to find potent and selective molecules but, in recent years, key aspects of drug discovery are being shifted to earlier in the process. Discovery scientists are now concerned with building molecules that have good stability but also reasonable properties of absorption into the bloodstream, distribution and binding to tissues, metabolism and excretion, low toxicity, and reasonable cost of production. These requirements result in a high-dimensional decision problem with conflicting criteria and limited resources. An overview of the broad range of issues and activities involved in pharmaceutical screening is given along with references for further reading.

Keywords: Partial Little Square, Drug Discovery, Random Forest, Virtual Screening, Molecular Descriptor

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