Abstract

Drug discovery and development requires the integration of multiple scientific and technological disciplines in chemistry, biology and extensive use of information technology. Computer Aided Drug Discovery (CADD) methods are being used in this work area with several different workflows. Virtual screening (VS) is one of the most often applied CADD methods used in rational drug design, which may be applied in early stages of drug discovery pipeline. The increasing number of modular and scalable cloud-based computational platforms can assist the needs in VS studies. Such platforms are being developed to try to help researchers with various types of applications to prepare and guide the drug discovery and development pipeline. They are designed to perform VS efficiently, aimed to identify commercially available lead-like and drug-like compounds to be acquired and tested. Chemical datasets can be built, libraries can be analyzed, and structure-based or ligand-based VS studies can be performed with cloud technologies. Such platforms could also be adapted to be included in different stages of the pharmaceutical R&D process to rationalize the needs, e.g. to repurpose drugs, with various computational scalability options. This chapter introduces basic concepts and tools by outlining the general workflows of VS, and their integration to the cloud platforms. This may be a seed for further inter-disciplinary development of VS to be applied by drug hunters.

Highlights

  • Pharmaceutical drug discovery is a long-lasting and costly process, spanning over 12 to 15 years and costing about 1–2 billion US Dollars [1]

  • Virtual screening (VS) is a widely applied computational approach, which is performed as a hit identification method in early stages of drug discovery pipeline

  • We briefly address challenges and applications of biochemical - and computational-drug discovery and development approaches, and their transformation in VS to be applied in cloud platforms

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Summary

Introduction

Pharmaceutical drug discovery is a long-lasting and costly process, spanning over 12 to 15 years and costing about 1–2 billion US Dollars [1]. Biological screening is used to identify possible target of a hit molecule as a developable drugcandidate as the first step in drug discovery. CADD methods in conjunction with VS studies emerged as valuable tools to speed up this long process and limit the cost expansion of R&D. Such studies demand a strong combination of computational resources and skills, biochemical understanding and medicinal motivation. While pharmacokinetic studies investigate the fate of drug substances during absorption, distribution, metabolism and elimination (ADME) processes, pharmacodynamics determines the required concentration of drug to be delivered at the site of action and the biochemical and physiological effect, which may be responsible for the targeted biological response.

Drug Discovery and Development
Molecular Recognition Theories Key and Lock
Chemical Space
Rational Drug Design
Ligand-Based Drug Discovery
Structure-Based Drug Design
Limitations
Application of Virtual Screening
Preparing Ligands for Virtual Screening
Compound Filtering
Experimental Evaluation and Validation
Infrastructures and Computational Needs
Local Compute Cluster
Volunteer Computing
Cloud Computing
Cloud-Based Solutions
X X XX XXXX XXXX
Conclusions
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