Role of computers

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

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

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.

 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.

 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.

 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.

History of Computational Chemistry

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

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)

Importance of Computers in Pharma Sector

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

 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.

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;

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

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.

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.

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.

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)

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.

 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.

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.

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

Role of computers

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