Abstract
Drug discovery is a highly complex and costly process, which demands integrated efforts in several relevant aspects involving innovation, knowledge, information, technologies, expertise, R investments and management skills. The shift from traditional to genomics- and proteomics-based drug research has fundamentally transformed key R strategies in the pharmaceutical industry addressed to the design of new chemical entities as drug candidates against a variety of biological targets. Therefore, drug discovery has moved toward more rational strategies based on our increasing understanding of the fundamental principles of protein-ligand interactions. The combination of available knowledge of several 3D protein structures with hundreds of thousands of small-molecules have attracted the attention of scientists from all over the world for the application of structure- and ligand-based drug design approaches. In this context, virtual screening technologies have largely enhanced the impact of computational methods applied to chemistry and biology and the goal of applying such methods is to reduce large compound databases and to select a limited number of promising candidates for drug design. This review provides a perspective of the utility of virtual screening in drug design and its integration with other important drug discovery technologies such as high-throughput screening (HTS) and QSAR, highlighting the present challenges, limitations, and future perspectives in medicinal chemistry.
Keywords: Drug design, virtual screening, QSAR, HTS, binding affinity
Current Medicinal Chemistry
Title: Virtual Screening and Its Integration with Modern Drug Design Technologies
Volume: 15 Issue: 1
Author(s): Adriano D. Andricopulo, Rafael V.C. Guido and Glaucius Oliva
Affiliation:
Keywords: Drug design, virtual screening, QSAR, HTS, binding affinity
Abstract: Drug discovery is a highly complex and costly process, which demands integrated efforts in several relevant aspects involving innovation, knowledge, information, technologies, expertise, R investments and management skills. The shift from traditional to genomics- and proteomics-based drug research has fundamentally transformed key R strategies in the pharmaceutical industry addressed to the design of new chemical entities as drug candidates against a variety of biological targets. Therefore, drug discovery has moved toward more rational strategies based on our increasing understanding of the fundamental principles of protein-ligand interactions. The combination of available knowledge of several 3D protein structures with hundreds of thousands of small-molecules have attracted the attention of scientists from all over the world for the application of structure- and ligand-based drug design approaches. In this context, virtual screening technologies have largely enhanced the impact of computational methods applied to chemistry and biology and the goal of applying such methods is to reduce large compound databases and to select a limited number of promising candidates for drug design. This review provides a perspective of the utility of virtual screening in drug design and its integration with other important drug discovery technologies such as high-throughput screening (HTS) and QSAR, highlighting the present challenges, limitations, and future perspectives in medicinal chemistry.
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Andricopulo D. Adriano, Guido V.C. Rafael and Oliva Glaucius, Virtual Screening and Its Integration with Modern Drug Design Technologies, Current Medicinal Chemistry 2008; 15 (1) . https://dx.doi.org/10.2174/092986708783330683
DOI https://dx.doi.org/10.2174/092986708783330683 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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