Computer-Aided Drug Designing – Modality of Diagnostic System

Author(s):  
Shalini Ramesh ◽  
Sugumari Vallinayagam ◽  
Karthikeyan Rajendran ◽  
Sasireka Rajendran ◽  
Vinoth Rathinam ◽  
...  
1973 ◽  
Vol 12 (02) ◽  
pp. 108-113 ◽  
Author(s):  
P. W. Gill ◽  
D. J. Leaper ◽  
P. J. Guillou ◽  
J. R. Staniland ◽  
J. C. Horhocks ◽  
...  

This report describes an evaluation of »observer variation« in history taking and examination of patients with abdominal pain. After an initial survey in which the degree of observer variation amongst the present authors fully confirmed previous rather gloomy forecasts, a system of »agreed definitions« was produced, and further studies showed a rapid and considerable fall in the degree of observer variation between the data recorded by the same authors. Finally, experience with a computer-based diagnostic system using the same system of agreed definitions showed the maximum diagnostic error rate due to faulty acquisition of data to be low (4.7°/o in a series of 552 cases). It is suggested as a result of these studies that — at least in respect of abdominal pain — errors in data acquisition by the clinician need not be the prime cause of faulty diagnoses.


Author(s):  
Rahul Agarwal ◽  
Ashutosh Singh ◽  
Subhabrata Sen

Molecular Docking is widely used in CADD (Computer-Aided Drug Designing), SBDD (Structure-Based Drug Designing) and LBDD (Ligand-Based Drug Designing). It is a method used to predict the binding orientation of one molecule with the other and used for any kind of molecule based on the interaction like, small drug molecule with its protein target, protein – protein binding or a DNA – protein binding. Docking is very much popular technique due to its reliable prediction properties. This book chapter will provide an overview of diverse docking methodologies present that are used in drug design and development. There will be discussion on several case studies, pertaining to each method, followed by advantages and disadvantages of the discussed methodology. It will typically aim professionals in the field of cheminformatics and bioinformatics, both in academia and in industry and aspiring scientists and students who want to take up this as a profession in the near future. We will conclude with our opinion on the effectiveness of this technology in the future of pharmaceutical industry.


Optik ◽  
2017 ◽  
Vol 140 ◽  
pp. 1114-1126 ◽  
Author(s):  
Mohamed Yaseen Jabarulla ◽  
Heung-No Lee

1970 ◽  
Vol 2 (1) ◽  
pp. 53-61 ◽  
Author(s):  
Dipali Singh ◽  
Anushree Tripathi ◽  
Gautam Kumar

Drug design is a costly and difficult process. Drug must fulfill several criteria of being active, nontoxic and bioavailable. The conventional way of synthesizing drugs is a monotonous process. But computer aided drug design is a proficient way to overcome the tedious process of conventional method. Drugs can be designed computationally by structure or target based drug designing (SBDD). This review summarizes the methods of structure based drug design, usage of related softwares and a case study that explores to find a suitable drug (lead) molecule for the mutated state of H-Ras protein in order to prevent complex formation with Raf protein.Keywords: computer aided drug design; structure based drug design; Ras-proteinDOI: http://dx.doi.org/10.3126/njb.v2i1.5680Nepal Journal of Biotechnology Jan.2012, Vol.2(1): 53-61


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