Role of computers

Role of computers enlisting various latest software.
Computers use in various pharma sectors along with pictorial presentations.

1. Role of Computers in Pharmaceutical Research and Development Presented by Ms. Kale Jagruti K. M . Pharm -pharmaceutics (1 st Year) Roll No: 8 GES’s Sir. Dr. M. S. Gosavi College of Pharmaceutical Education and Research

2. Contents Outline of Computer History Importance of Computers in Pharma Sector Role of computers in Hospital and Clinical Pharmacy Role of Computers in Pharmacology Computer Aided Drug Design (CADD) Computers in management of clinical trials Computers in pharmaceutical analysis References

3. Outline of Computer History Today, computers are so ubiquitous in pharmaceutical research and development that it may be hard to imagine a time when there were no computers to assist the medicinal chemist or biologist . A quarter-century ago, the notion of a computer on the desk of every scientist and company manager was not even contemplated. Now, computers are absolutely essential for generating, managing, and transmitting information .

4. As science advanced scientist began understanding the relation between the chemical structure of a molecule and its molecular properties including biological activity. “ Quantum mechanics” took a leap forward in explaining the movement of electrons in molecules and how electronic structure impacts biological activity.

5. In the 1950’s papers began to be published mathematically relating chemical structure to biological activity. These developments finally led to the introduction to QSAR (Quantitative Structure Activity Relationships) which basically assigned molecular descriptors in describing biological activity. The second important development was development of certain software like ChemDraw .

6. The third important advancement was the ability to view 3D structures of compounds on computer screen. Between 1975 and 1985 the number of computational chemists employed by these chemists increased from 30 to 150 which were more than doubling every five years. The 1990s saw the results of the efforts put in the 1980s which yielded large number of NCEs (new chemical entities) reaching the pharmaceutical marketplace.

7. History of Computational Chemistry

8. Super computers began to appear in the scene too as faster processing and number crunching became a necessity.

9. Software and Advances Software is a set of instructions programs given to the computer. It converts vast amount of raw data into meaningful information. General purpose of software: 1) Electronic mail (MAC) 2) ChemDraw 3) Graphics technology (3D structures)

10. Importance of Computers in Pharma Sector

11. Role of computers in Hospital and Clinical Pharmacy Patient record maintenance is vital job in hospitals but with the help of computers, data can be maintained easily and also updated time to time. Computers can play role like To detect the items which have reached minimum order level. To prepare list of items to be purchased and their quantities. To prepare purchase orders for vendors and to avoid duplication

12. To detect the infrequently purchased items for possible return or elimination from pharmacy’s drug supply. To produce periodic summary and purchasing and inventory control statistics. Maintaining patient medical record. Drug information services. Patient monitoring.

13. Role of Computers in Pharmacology Various types of experiments are done in study of drug on animal models. After doing such experiments there is need to support result with numeric data. For such purpose various tests like ANOVA, Student’s ‘t’ tests, Chi square test are need to be carried out. For performing these tests there are certain softwares in which you have to just feed values and results are generated within seconds. List of such softwares is as follows;

14. SAS (Statistical analytical softwares ) OpenStat Prism XLSTAT Minitab Excel SYSTAT MYSTAT

15. Computer Aided Drug Design (CADD) Molecular modeling and molecular graphics have shown dramatic growth and are becoming integral part of drug discovery process. In the past synthetic chemists have used molecular models, but computer modeling has enhanced the detailed display of molecular structures.

16. Various types of softwares are available, like AutoDock (The Scripps Research Institute), CombiBUILD (Sandia National Labs), DockVision (University of Alberta), HINT! (Virginia Commonwealth University), LIGPLOT (University College of London), SITUS (Scripps Research Institute), DOCK (UCSF Molecular Design Institute), Sanjeevani (Indian Institute of Technology, New Delhi), Bio-Suite (Tata Consultancy Services Ltd.), Maestro, Macro Model 5.5, Delphi.

17. Computers in management of clinical trials Data collection and management are very crucial in clinical trials. Softwares can be used for the trial database, data collection/data entry, randomization, registration, study management tools, and statistical analysis.

18. E-clinical softwares E-clinical softwares consist of integrated suits of applications that support clinical research process. examples of e-clinical softwares are 1. Oracle clinical V4i® from Oracle Corporation. 2. Data LabsXC ® from Data labs, Inc. 3. Trial master® from Omnicomm systems. 4. Cliniplus ® Data management from DZC software solution, Inc. 5. Openclinica by Akaza research (Cambridge, MA)

19. Computers in pharmaceutical analysis Computers in pharmaceutical analysis are mainly utilized for data storage, processing of data, searching of various files. Also various instruments like UV Visible spectrophotometer, Infra red instrument, HPLC, Microscopes, Mass spectrometer come along with particular softwares . These softwares do all necessary process required for analysis purpose.

20. For interpretation of IR spectra commercial software packages are available. Sadtler Standard infra-red collection and Sadtler commercial infrared collection contain over 1,20,000 spectra .

21. References Reinhardt IC, Oliveira JC, Ring DT. Current perspectives on the development of Industry 4.0 in the pharmaceutical sector. Journal of Industrial Information Integration. 2020 Jun 1;18:100131. Jadhav S, Nikam K, Gandhi A, Shinde N, Salunkhe K. Applications of computer science in pharmacy: An overview. National Journal of Physiology, Pharmacy and Pharmacology. 2012;2(1):1. Wang B. Computer applications in pharmaceutical research and development. John Wiley & Sons; 2006 Jul 11.

22. Subramnyam C.V., Durai A.K., Swathi N, Thimmasetty J. COMPUTER AIDED DRUG DEVELOPMENT Principles and Practice . Vallabh Prakashan ;2020. https://youtu.be/dWf5Gj7tfYI