Enhancing the Drug Discovery Process by Integration of Structure-Based Drug Design and Combinatorial Synthesis

2001 ◽  
pp. 583-624
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Combinatorial Synthesis ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Structure Based Drug Design

Virtual Screening and Its Applications in Drug Discovery Process

2019 ◽  
pp. 101-126
Author(s):  
Gurusamy Mariappan ◽  
Anju Kumari
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Drug Design ◽  
Screening Tool ◽  
Log P ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Financial Loss ◽  
Structure Based Drug Design ◽  
Modern Drug

Virtual screening plays an important role in the modern drug discovery process. The pharma companies invest huge amounts of money and time in drug discovery and screening. However, at the final stage of clinical trials, several molecules fail, which results in a large financial loss. To overcome this, a virtual screening tool was developed with super predictive power. The virtual screening tool is not only restricted tool small molecules but also to macromolecules such as protein, enzyme, receptors, etc. This gives an insight into structure-based and Ligand-based drug design. VS gives reliable information to direct the process of drug discovery (e.g., when the 3D image of the receptor is known, structure-based drug design is recommended). The pharmacophore-based model is advisable when the information about the receptor or any macromolecule is unknown. In this ADME, parameters such as Log P, bioavailability, and QSAR can be used as filters. This chapter shows both models with various representative examples that facilitate the scientist to use computational screening tools in modern drug discovery processes.

scholarly journals In-Silico Drug Design: A revolutionary approach to change the concept of current Drug Discovery Process

2013 ◽  
Vol 1 (02) ◽  
pp. 60-73 ◽  
Author(s):  
Lakhyajit Boruah ◽  
Aparoop Das ◽  
Lalit Mohan Nainwal ◽  
Neha Agarwal ◽  
Brajesh Shankar
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
In Silico ◽  
Traditional Approach ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Chemical Library ◽  
In Silico Drug Design ◽  
Modern Drug ◽  
Small Molecule Libraries

Computational methods play a central role in modern drug discovery process. It includes the design and management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity as well as selectivity of hits and improving the physicochemical properties of the lead compounds. In this review article, computational drug designing approaches have been elucidated and discussed. The key considerations and guidelines for virtual chemical library design and whole drug discovery process. Traditional approach for discovery of a new drug is a costly and time consuming affair besides not being so productive. A number of potential reasons witness choosing the In-silico method of drug design to be a more wise and productive approach. There is a general perception that applied science has not kept pace with the advances of basic science. Therefore, there is a need for the use of alternative tools to get answers on efficacy and safety faster, with more certainty and at lower cost. In-silico drug design can play a significant role in all stages of drug development from the initial lead designing to final stage clinical development.

Fragment based drug design

2022 ◽  
Vol 0 (0) ◽  
Author(s):  
Rahul Ashok Sachdeo ◽  
Tulika Anthwal ◽  
Sumitra Nain
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Drug Development ◽  
Drug Candidate ◽  
Fundamental Theory ◽  
Drug Discovery Process ◽  
Structure Based Drug Design ◽  
Drug Discovery And Development ◽  
Causes Of Disease ◽  
Added Benefit

Abstract Rational approaches towards drug development have emerged as one of the most promising ways among the tedious conventional procedures with the aim of redefining the drug discovery process. The need of current medical system is demanding a much precise, faster and reliable approaches in parallel to faster growing technology for development of drugs with more intrinsic action and fewer side effects. Systematic and well-defined diagnostic studies have revealed the specific causes of disease and related targets for drug development. Designing a drug as per the specific target, studying it in-silico prior to its development has been proved as an added benefit to the studies. Many approaches like structure based drug design, fragment based drug design and ligand based drug design are been in practice for the drug discovery and development with the similar fundamental theory. Fragment based drug design utilizes a library of fragments designed specifically for the concerned target and these fragments are studied further before screening with virtual methods as well as with biophysical methods. The process follows a well-defined pathway which moulds a fragment into a perfect drug candidate. In this chapter we have tried to cover all the basic aspects of fragment based drug design and related technologies.

scholarly journals Phytochemical Properties and Pharmcological Activities of Nicotiana Tabacum: A Review

2013 ◽  
Vol 1 (02) ◽  
pp. 74-82
Author(s):  
Aarti Rawat ◽  
Rakesh Roshan Mali
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
In Silico ◽  
Traditional Approach ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Chemical Library ◽  
Modern Drug ◽  
Small Molecule Libraries ◽  
Hit Identification

Computational methods play a central role in modern drug discovery process. It includes the design and management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity as well as selectivity of hits and improving the physicochemical properties of the lead compounds. In this review article, computational drug designing approaches have been elucidated and discussed. The key considerations and guidelines for virtual chemical library design and whole drug discovery process. Traditional approach for discovery of a new drug is a costly and time consuming affair besides not being so productive. A number of potential reasons witness choosing the In-silico method of drug design to be a more wise and productive approach. There is a general perception that applied science has not kept pace with the advances of basic science. Therefore, there is a need for the use of alternative tools to get answers on efficacy and safety faster, with more certainty and at lower cost. In-silico drug design can play a significant role in all stages of drug development from the initial lead designing to final stage clinical development.

scholarly journals Diamond: shedding light on structure-based drug discovery

2015 ◽  
Vol 373 (2036) ◽  
pp. 20140468 ◽  
Author(s):  
David G. Brown ◽  
Elizabeth J. Shotton
Keyword(s):  
Drug Discovery ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Potential Drug ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Drug Molecule ◽  
Structure Based Drug Design ◽  
Novel Drugs ◽  
New Interactions

Structure-based drug design has become a key tool for the development of novel drugs. The process involves elucidating the three-dimensional structure of the potential drug molecule bound to the target protein that has been identified as playing a key role in the disease state. Using this three-dimensional information facilitates the process of making improvements to the potential drug molecule by highlighting existing and possible new interactions within the binding site. This knowledge is used to inform increases in potency and selectivity of the molecules as well as to help improve other drug-like properties. The speed and numbers of samples that can be studied, combined with the improved resolution of the structures that can be obtained using synchrotron radiation, have had a significant impact on the utilization of crystallography in the drug discovery process.

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