Software Used In Formulation Design Process- Minor Project [Bachelor].pdf

SOFTWARE USED IN FORMULATION DESIGN PROCESS 1
SOFTWARE USED IN FORMULATION DESIGN PROCESS
A Project Report Submitted
In Partial Fulfillment of the Requirement
For the award of the Degree of
BACHELOR OF PHARMACY
Mr. RAHUL PAL
Enrollment No- 181091
Under the Supervision of
Ms. KARISHMA SINGH
DEPARTMENT OF PHARMACY
INVERTIS UNIVERSITY
INVERTIS VILLAGE, BAREILLY, UP.243123 INDIA
2021-2022

CERTIFICATE
I hereby certify that the work which is being presented in dissertation entitled
“SOFTWARE USED IN FORMULATION PROCESS”. Submitted Department of
Pharmacy, Invertis University, Bareilly in the fulfillment of the requirement for the
award of degree of Bachelor of Pharmacy in drug design embodies the original research
work carried out by RAHUL PAL. This work has been completed under my
supervision and guidance. This is further stated that no part of this dissertation has been
submitted previously either in part or full, for the award of any degree to this or any
other university.
Supervisor Head of Department
Ms. Karishma Singh Mrs. Surabhi Sharma
Associate Professor (HEAD OF DEPARTEMENT)
Department of Pharmacy Department of Pharmacy
Date:………….
DEPARTMENT OF PHARMACY,
INVERTIS UNIVERSITY, BAREILLY

DECLARATION BY THE CANDIDATE
I, RAHUL PAL, here by, declare that the present work entitled “SOFTWARE USED IN
FORMULATION DESIGN PROCESS” And is based on the research work carried out by me under the
supervision of Ms. Karishma Singh in partial fulfillment of the requirement for the award of degree of
Bachelor of Pharmacy from DEPARTEMENT OF PHARMACY, INVERTIS UNIVERSITY,
BAREILLY, during the Academic year 2021-2022.
It is further stated that no part of this project work has been submitted previously either in part or full, for
the award of any other degree by me, to this or any other university.
Place: Bareilly RAHUL PAL
Date…………. Enrollment no.181091
Roll No. 1810601006

This is to certify that Mr. Rahul Pal has completed his completed his project of the degree of Bachelor of
Pharmacy on the topic “Software Used in Formulation Design Process”. I further certify that the work
done by him is of his own and original and tends of the general advancement of knowledge. The work was
carried out under my supervision and guidance at, Department of Pharmacy, Invertis University, Bareilly
during the academic year 2021-2022. This work is up to my satisfaction.
Head of Department External Examiner Mrs. Surabhi
Sharma
Department of Pharmacy
Invertis University, Bareilly
Date…………….

ACKNOWLEDGEMENT
Coming up with an idea is not difficult for anybody, but giving it a start and taking it to the
completion is a different story all together. So here I am bound to be grateful to the numerous
people who made it possible for me to give shape to the idea which I considered as my project.
I’m RAHUL PAL feel immense pleasure in praising the almighty for his grace, guidance,
strength and blessing showered on me to complete this project work as a part of B. Pharm.
Curricula at the “Department of Pharmacy, Invertis Village, Invertis University, Bareilly.
I am extremely thankful to Ms. Karishma Singh was always there to help me in solving my
problems, sharing fruitful discussion, supportive cooperation and affectionate behaviors during
my project period. And I would also like to say thanks to all teaching and non-teaching staff of
Department of Pharmacy, Invertis University, Bareilly for providing me some common help
during my project time.
I take pride in acknowledging the solicitous help and concern of who have given their effort in
guiding me in achieving my goal as well as their encouragement to maintain my progress on
track.
I take this golden opportunity to express my heartfelt thanks to my friends who remained
constantly a source of inspiration in hard time during the course. Finally, my efforts will remain
incomplete, if I fail to acknowledge the support of my family, in giving me love, care and moral
support that I need in life.
They were always ready to extend all possible help which give me great encouragement. What I
am today is because of love, care, support and all blessing of my family members.
Thanks to all for what I am today
Date: -_____

CONTENT
PAGE NO.
 Design of Software 01
Parsimony Principle 01
 Design of Experiment for Formulation and Development 01
 Pharmaceutical Formulations 02
 Drug 02
 Methods 03
 Preformulation study 03
 Process feasibility 03
 Design of experiment 03
 Evaluation of formulation 04
 Tools for drug release & Pharmacokinetics study. 04
 Drug Discovery Software 05
 Introduction 05
 Drug Design Process 06
- Ligand Based Drug Design. 07
- Structure Based Drug Design 08
 Computer aided drug formulations 09
 Computer software 10
 Software for Drug Designing, Formulation and Development 11
 CADD 12
 Computer Aided Software 13
 MapCheck 13
 Schrodinger 14
 ArgusLab 15
 Discovery Studio Visualizer 16
 QSARPro 17
 MARS (Multimodal Animal Rotation System) 18
 How to used Design Expert Software Version 7.0 19
 SOP of Design Expert Software 19
 ChemDraw 20
- Chem3Dand ChemFinder 21
- Feature of ChemDraw 21
 Other Methods Involving 22
- SwissADME 23
- Pharmacokinetics 24
- Medicinal chemistry 25
 Conclusion 26
 References. 27

DESIGN OF EXPERIMENTS
“Is a structure organized method used to determine the factor affecting to process and
output of that process.”
Parsimony Principle:
 Some of factor are important, while another factor is not important.
 Few variables are effective or other are not effective.
 Experiment design is an integral part of optimization technique.
 Those technique used in the formulation optimization.
Design of Experiment for Formulation and
Development: All pharmaceutical products are formulated to specific
dosage from drugs to be effectively delivered to patient typical pharmaceutical dosage
from include tablets, capsules, solution & suspension etc. [07]
i. Different dosage form required different technology usually present
different technological challenges for formulation & development.
ii. Due to complex challenges, formulation scientist used effective
methodology like as experiment and statistical analysis for formulation
and development.
Formulation scientist used this method for process optimization and processvalidation.
Formulation and Development are a process of selection of components and
processing.
Now days computer tools used in the formulation and development of pharmaceutical
products.
Pharmaceutical product is formulated to specific dosage forms for drugs to be
effectively delivered to patient.

Pharmaceutical Formulation:
In pharmaceutics, is the process in which different chemical substances, including the
active drug, are combined to produce a final medicinal product. The word
formulation often used in a way that includes dosage form.
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.[08]
Computers began to be utilized at pharmaceutical companies as early as the 1940s.
DRUG
Any substance is important to impart or give the therapeutic activity is known as
Drug.
Drug is important to give pharmacological response and it act has target site of infection
and prevent injury or disease and disorder; drug was administered in various route of
administration depending on their types.
Definition: - “A drug defined as any substance or group of substance which
affect living tissue.
OR
“It is defined as any substance used to prevent, diagnosis or treat disease or to prevent
pregnancy”.
Examples of Drugs-
Anti-hemorrhoid drugs, topical antibiotics, cough suppressants, anti-acne drugs, non-
steroidal anti-inflammatory drugs, antiseptics, analgesics, anesthetic, anthelmintics,
antipyretic, antidotes, anti-infective, anticonvulsants, antibiotics, antidiarrheics,
antitussive, androgens, salicylates, vasodilator, antacids, expectorants, anti-fungal
drugs, anti-histamines, antigas agents and smoking cessation drugs and also many
more including these.

Preformulation
Process Feasibility
Design of
Experiment/
Evaluation
Methods
A). Preformulation Study: Important step for determination of physiochemical
properties of all the material before incorporating it in formulationdevelopment.
Preformulation studies are indispensable protocol for development of safe, effective and
stable dosage form.
B). Process Feasibility: Study to determine whether the manufacturing
process selected is capable to process the formulation.
C). Design of Experiment: DOE allows to evaluate multiple factors and their
interactions while fully controlling the number of experiments.
Design of Experiment (Design Expert Software 10.0)
“Design-Expert provides powerful tools to lay out an ideal experiment on your process,
mixture or combination of factors and components. Design-Expert’s design wizards and
intuitive layouts such as the stoplight configuration for two-level factorials make it all
far easier than you’d even imagine.”

Such techniques are usually referred to as ‘Computer-Aided Dosage from
Design’ (CADD).
D). Evaluation of Formulation This parameter include:
 % Yield.
 Drug entrapment efficiency and Drug Loading.
 Drug Excipients Compatibility study.
FT-IR study.
DSC Study.
XRD Analysis.
 Morphological Characterization.
Particle size and zeta potential Analysis.
SEM & TEM Analysis.
 Drug Release Study.
 Drug Release Kinetics & Pharmacokinetics Study.
 Stability Study.
Tools for Drug Release & Pharmacokinetic Study
USP Dissolution Test Apparatus
High Performance Liquid Chromatography (HPLC).
High Performance Thin Layer Chromatography (HPTLC).

INTORDUCTION: Drug discovery software is used to develop new
DRUG DISCOVERY SOFTWARE
pharmaceutical drugs and test whether a newly created drug will be effective in treating
a particular disease. Drug discovery software automates and leverages innovative
technology that significantly cuts down on the arduous process of drug development,
testing, and going to market.[10]
Most drug discovery solutions offer screening, predictive analytics, modeling, simulation,
and computational capabilities.
Researchers and scientists use drug discovery software to gain market intelligence, take
advantage of advancements in drug design and synthesis, tackle evolving and adapting
diseases, and maintain and manage the integrity of data as drugs transition from the
discovery phase to the clinical trial phase.
Computer aided drug design uses computational chemistry to discover enhance or study
drugs and related biologically active molecules. Software based drug discovery and
development methods have major role in the development of bioactive compounds for over
last three decades.
Computer- assist drug design (CADD), also called Computer assist molecular
design (CAMD), and represent more recent applications of computer as tools in the drug
design process and many new software used in modern days, and in the fields of
biochemistry, molecular biology, and cell biology, facilitated by development in
genomics and proteomics, are producing a large number of novel biological targets that
may be exploited för therapeutic intervention. [04]
The latest technological advances (QSAR, QSPR, Structure-based design,
Ligand Based Design, Combinatorial library design, Cheminformatics &
Bioinformatics).

DRUG DESIGN PROCESS
It is the inventive process of finding new medications based on the knowledge of a
biological target.
It involves the design of molecules that are complementary in shape and charge to the
biomolecular target with which they interact and therefore will bind to it.[02]
Selected/Designed molecule should be-
 Organic small molecules/ Complementary in shape to the target.
 Oppositely charge to the biomolecules target.
This molecule will-
 Interact with target/Bind to the target.
 Activates or inhibits the function of a biomolecules such as a protein.
This type of modeling is sometimes referred to as Computer-aided drug design.

LIGAND-BASED DRUG DESIGN: - Target site is
known. These ligands can be used to developed a pharmacophore model or molecule which
In LBDD, 3D structure of the target protein is not known possesses
all necessary structural features for bind to a but the knowledge of ligands which binds to
the desired target active site. [01]
Figure for Outline of process involved in LBDD
Ligand based drug design is an approach used in the absence of the receptor 2D
information and it relies on knowledge of molecules that bind to the biological target of
interest. 3D quantitative structure activity relationship (3D QSAR) and pharmacophore
modeling are the most important and widely used tools in ligand-based drug design.
They can provide predictive models suitable for lead identification and optimization.
Further information on these methods and their applications to 5-LOX inhibitor design
and development are presented elsewhere in the reviews.

STRUCTURE-BASED DRUG DESIGN
Structure based drug design (or direct drug design) relies on knowledge of the three-
dimensional structure of the biological target obtained through methods such as x- ray
crystallography or NMR spectroscopy.
If experimental structure is not available. Within many of the rational drug design
projects in the group, computer-aided methods, such as virtual screening and de novo
design techniques, play an important role in follows 3-D structure three- dimensional
structure of compound can generated and studies using molecular modeling software
package such as Chem3D. [01-02]]
The 2-D structure is converted into a 3-D structure is converted into 3-D structure, which
is quite clever, but is not error free, since the structure created is usually distorted (the
bond lengths and the bond angles are not ideal).

Reducing
cost
Safety &
Reducin
g Error
Optimization
Saving
time
Saving
money
COMPUTER AIDED DRUG FORMULATION
Formulation and development are a process of selection of components and processing.
Now days computer tools used in the formulation and development of pharmaceutical
products.
- Various techniques, such as design of experiment are implemented for
optimization of formulation and processing parameter.[02]
- Traditionally optimization in pharmaceuticals refer changing one variable at a
one time, so to obtain solution of a problematic formulation.
Many times, finding the correct answer is not simple and straight forward in such cases
use of computer tools (Optimization procedure) for best compromise is the smarter way
to solve problem.
Optimization means- Optimization means choosing the best element from some set of
available alternatives.

COMPUTER SOFTWARE- There are several software which
are used in the formulation process, mainly given below and some of their feature also
include in: - [09]
Software Silent Feature
Design Expert Powerful & compressive package used for
optimizing pharmaceutical formulation andprocess.
Minitab Powerful DOE software for automated data analysis
data analysis MS-Excel compatibility. Include
almost all design of RSM.
DOE PRO XL MS-Excel compatible DOE software for automated
data analysis.
CARD Powerful DOE software for data analysis includes
graphics and help feature.

Software for Drug Designing, Formulation and
Development
The software is further categorized on the basis of task performing by the software and
their working principle like software assessing pharmacokinetics parameters, ligand
interaction and molecular dynamic, molecular modelling and structural activity
relationship, image analysis, visualizers, data analyzer and behavior analysis
software etc. [03-04]
Sr.
No.
Pharmacological
Activity
Software Name Major Uses
01. Pharmacokinetics
Parameters
DDDPlus
MapCheck
-Dissolution and disintegration study.
-Compare dose or fluency measurement.
02. Ligand Interactions &
Molecular Dynamic
Autodock
Schrodinger
GOLD
BioSuite
-Evaluate the ligand-protein interaction
-ligand receptor docking
-Protein-ligand docking
-Genome analyzing & sequence analysis
03. Molecular modeling &
Structural Activity
Relationship
Maestro
ArgusLab
Sanjeevini
PASS
-Molecular modeling analysis
-Molecular docking calculation and molecular
modeling package.
-Predict protein-ligand binding affinity
-Create and analysis of SAR Model.
04. Image analysis and
Visualizers
AMIDE (A Medical
Image Data Examiner)
Discovery Studio®
Visualizer
Imaging Software Scge-
Pro
-Medical image analysis in molecular
imaging.
-Viewing and analyzing protein data.
-Cytogenetic & DNA damage analysis.
05. Data analysis QSARPro
REST 2009 Software
-Protein-Protein interaction study.
-analysis of gene expression data.
06. Behavior study Ethowatcher
MARS (Multimodal
Animal Rational System)
-Behavior analysis.
-Animal activity tracking, enzyme activity,
nanoparticle tracking and delivery study.
These all the highlights software commonly used software used for new drug development
along their potential uses.

Drug
candidate
CADD (Computer Aided Drug Design)
Drug design is a lengthy process that takes around 10-15 years and costs up to
2.558 billion USD för a drug to reach the market. Computer aided drug design (CADD)
method is widely CADD consist use of any software program based used as a new drug
design approach. It has been seen process for establishing a standard to relate activity to
that by the use of CADD approaches we can reduce the structure.
Figure 2:General Principle for Drug design through CADD.
Major types of approaches in CADD
There are mainly two types of approaches for drug design through CADD isthefollowing:
1. Structure based Drug Design / Direct Approach
2. Ligandbased Drug Design / Indirect Approach
CADD
Structure Based
drug design
Binding site
identification
Docking and
scoring
Pharmacophore
modelling
Virtual
Screening
ligand based
drug design
Quantitative structure
activity relationship
Lead Optimization
New Drug
It is a multistep process that begins with the identification of suitable drug target,
validation of drug target, hit to lead discovery, optimization of lead molecules, and
preclinical and clinical studies.
Compound Selection

The use of computer aided drug design (CADD) techniques in preliminary studies by
leading pharmaceutical companies and research groups has helped to expedite the drug
discovery and development process minimizing the cost and thefailures in the final stage.
This revies article provides useful insight into some of the common in silico methods used
in CADD and how these methods have been currently used and can be of help in the
drug discovery process of COVID-19 as well as other drug molecules.
Other Update Versions of DE-
History: - Stat-Ease Company released its version of DE in 1998.
In 1996 the fil released version 5 which was the first version of the
software-
DE Version 6.0
DE Version 7.0
DE Version 8.0
DE Version 9.0
DE Version 10.0.7
Latest Version of DE Software – 11
Computer Aided Software:
Design-Expert ® 7.0.0. Software.
Design-Expert® 10.0.0. Software.
MapCheck: The MapCheck compare absolute dose measurements of both
systems with ion chamber results. It compares IMRT QA process of Sunnuclear’s
MapCheck and Varian’s Portal Dosimetry. The MapCheck system create verification
plan for each field, export calculated dose map (Frontal) to MapCheck for each field,
calibrated diode array prior to collecting data. Standard deviation increases with plan
complexity. [05-06]
The average measured dose is independent of plan complexity.
Use. - MapCheck used for IMRT verification. - Small detectors identify MLC. -
Dose based EPID IMRT QA done by using MapCheck.

Schrodinger: Schrodinger software has wide range of applications that can solve
most of the challenges these bio-molecules will bring. It highlights particular advances in
molecular modeling, molecular dynamics, ligand-receptor docking, and biologics that were
designed to handle these challenges. [ 05-06]
Structure based properties of molecule such as understanding of conformational changes and
hydrophobicity of structures can be analyzed by this software.
This intern provides information atomic movements of macrocycles that further used to
understand shape, stability, and energetics. Schrodinger provides powerful and intuitive graphical
interfaces for system setup, running simulations, and analyzing trajectories.
The molecular dynamics simulations software is employed to study a series of stabilized
stapled α-helical peptides at different temperatures.
Use. - Molecular dynamics simulation studies - Quantum mechanics - Prediction of binding
affinity.

ArgusLab
ArgusLab is a molecular modeling, graphics, and drug design program for Windows
operating systems. [05-06] Conformational analysis such as P.G. Jamkhande et al.
Bulletin of Faculty of Pharmacy, Cairo University 55 (2017) 203–210 206 geometry
optimization study was performed on a window-based computer using ArgusLab.
This software works on the principle of quantum mechanics and helps to predict potential
energies, molecular structures, geometry optimization of structure, vibration frequencies
of coordinates of atoms, bond length, bond angle and reactions pathway. ArgusLab
calculate minimum potential energy using geometry convergence function.
Use. - Molecular docking calculations. - It is used to build molecules. - Building of
molecules using template structure. - For molecular modeling Package.

Discovery Studio Visualizer Discovery Studio Visualizer (DS
Visualizer) is used for viewing, sharing and analyzing protein and small molecule data.
It is a free and employed for both small molecule and macromolecule applications. It
allows data to be transferred and analyze data in several formats like graphics, 3D
structures, SMILES and sequences.[05-06]
The required structures and sequence can be downloaded from PDB or NCBI. Molecular
properties can be explored by editing structures and performing calculations.
Uses.
- Visualization: - Advanced molecular visualizations.
- Macromolecule design: - multi-domain protein sequences (e.g., Antibodies) editing.
- Prediction of secondary structures.
- Ligand-based design: - Sketching and fragment building tools.
- Generation of pharmacophores.
- Structure-based design: - Define, display and edit ligand binding sites.
- Create 2D ligand-receptor interaction diagrams.
- Visualize 3D molecules in Microsoft Office© and web pages (ActiveX Control).

QSARPro: - This software identifies of relationship of a molecular activity or
property with the structural parameters, analysis of such relationships and rapid
predictions using reliable statistical modeling.
It is employed to evaluate more than 1000 molecular descriptors including
physicochemical, topological and electro-topological, information theory based,
quantum mechanical, electrostatic and hydrophobic, alignment independent, MMFF
atom types and so on. [05-06]
QSAR modeling typically involve activities such as descriptor choice and calculation,
statistical evaluation of the calculated descriptors, training and test set assignment,
regression and results analysis.
It evaluates multiple options for classes of descriptors, test set, choice of linear or nonlinear
regression and choice of regression technique to determine the option that is most suitable
to a particular project.
Use. - Explore and exercise various combinations of variable selection methods and
regression methods. - Aligning given set of molecules in the protein active site with
respect to the co-crystal ligand to develop a basis for the placement of ligand. - Protein-
protein interaction studies

MARS (Multimodal Animal Rotation System)
MARS is a Multimodal Animal Rotation System which captures 360° movement of an
experimental animal. The software is designed in such a way that it automatically
rotates a mouse to the required positions or angels to track all the relevant molecular
and anatomical information of experimental animal. It also captures optical signals
generated due to orientation of experimental. Using this software automatic co-
registration and capturing of multimodal and multispectral data sets from all acquired
angles is possible. [05]
The software amplifies obtained signal sensitivity by quantifying the perfect image or
exporting complete rotation movements or video. This software includes animal rotation
device, controlling software, and multimodal visualization and co- registration software.
Use. - Cell tracking. - Enzyme activity. - Bone disease. - Inflammatory disease. -
Nanoparticle tracking and delivery.

How to used Design Expert Software Version 7.0:
www.statease.com
How to install design expert software [11.]-
01. Install the exe file.
02. Do not run design expert now.
03. Copy the crack from crack folder to C/program file/DX 7 trail run.
04. If you want help then press F1 for help.
SOP of Design Expert Software
01). File new design.
02). Click response surface.
03). Add numeric factor.
04). Write name of independent variable. 05).
Add lo limit and high limit.
06). Continue.
07). Add response/ Run will be generated.

ChemDraw
ChemDraw is a molecule editor first developed in 1985 by David A. Evans and
Stewart Rubenstein (later by the cheminformatics company Cambridge Soft). The
company was sold to PerkinElmer in the year 2011. ChemDraw, along with Chem3D
and ChemFinder, is the part of the ChemOffice suite of programs and is available and is
available for Macintosh and Microsoft Windows. A simplified, touch optimized
version for the iPad was released in late 2013. [13]
The drawing of chemical formulae and reaction schemes is a repetitive task for
chemical on all levels of their education. While hand sketching is most efficiency used
during discussions and learning, neat drawing is required for official reports, publications
& theses.
- Such drawing can be created with several computer programs and one
example is ChemDraw.[13]
ChemDraw is a simple-to-use program that allows to draw intuitively and efficiently
simple two-dimensional representation of organic molecules. It is available for the
PC as well as for the Mac platform.

Chem 3D- Modeling 3D compounds, import structure from large database,
interconvertible with ChemDraw.
ChemFinder- Transfer files into tables for search, import structure data.
Feature of ChemDraw: ChemDraw is a chemistry software which
helps us in many chemical structures. There main properties discussedbelow: -[12]
01. Chemical structure to name conversion.
02. Chemical name to structure conversion.
03. NMR spectrum simulation.
04. Mass spectrum simulation.
05. Structure cleanup.
06. An extensive collection of templates, including style templates for most major
chemical journals.
07. Export to SVG (Window version only).
08. Export the structure into PDF (Mac version only).
09. It can give the properties of saturation and unsaturation.
10. It is very useful.

OTHER METHODS INVOLVING
SwissADME-
There website allows us to compute physiochemical descriptors as well as predict
ADME parameters. Pharmacokinetics properties. Drug like nature and medicinal
chemistry friendliness of one or multiple small molecules to support drug discovery
- The main article describing the web service and its underlying methodologies is
SwissADME: A free web tool to evaluate pharmacokinetics. Drug-likeness and
medicinal chemistry friendliness of small molecule. Scl Rep. (2017).
- Developed and maintained by the molecular modeling group of the SIB.
Swiss institute of Bioinformatics. [06]
This allows experts and as well as nonexpert to make use of the website for their
research. SwissADME was made for application in drug discovery and medicinal
chemistry contexts, which stresses for a balance between accuracy and speed in order to
deal with a large number of molecules.
Drug development involves assessment of absorption, distribution, metabolism and
excretion (ADME) increasingly earlier in the discovery process, at a stage when
considered compounds are numerous but access to the physical samples is limited.
Easy efficient input and interpretation are ensured thanks to a user-friendly interface
through the login-free website http://www.swissadme.ch. Specialists, but also nonexpert
in cheminformation or computational chemistry can predict rapidly key parameters for a
collection to molecules to support their drug discovery endeavours.

01). SwissADME: SwissADME software (www.swissadme.ch. ) of Swiss institute
of bioinformatics (http://www.sib.swiss ) was accessed a web server that displays the
submission page of SwissADME in google was use to estimate individual ADME
behaviors of the compounds from the plant. The input zone itself contains a molecular
sketcher based on Chem Axons Marvin JS (http://chemaxon.com ) that allows the user to
draw and edit 2D chemical structures.
- The structure transferred as a list to the right-hand side of the submission page, is the
actual input for computation. [06] The list is made to contain one input molecule per line
with several inputs, defined by Simplified Molecular Input Line Entry System
(SMILES) the results are presented for each molecule in tables, graphs and also an
excel spreadsheet.

06). Pharmacokinetics:
Pharmacokinetics is the quantitative study of the drug movement in, through and out of
the body. Intensity of effect is related to concentration of the drug at the site of action,
which depends on its pharmacokinetics properties. Pharmacokinetics properties of
particular drug is important to determine the route of administration, dose, onset of
action, peak action time, duration of action and frequency of dosing.Show in figure14
A simple definition of pharmacokinetics is the study of the course of drugs concentration
in the body (what the body does to the drug).
The role of pharmacokinetics (PK) in drug discovery is to support the optimization
of the absorption, distribution, metabolism and excretion (ADME) properties of lead
compounds with the ultimate goal.

07). Medicinal Chemistry: The role of the medicinal chemist in drug discovery
has undergone major changes in the past 24 years, mainly because of the introduction of
technologies such as combinatorial chemistry and structure-based drug design.
Medicinal chemistry plays a crucial role in driving the drug discovery project by relying on
their knowledge and expertise in modern organic chemistry, biology of the disease. Show
in Image [13].
In vitro screens for pharmacokinetics properties, the focus on synthesizing drug-like
compounds, and in Vitro Toxicity screens are important new developments that aid the
medicinal chemist’s job today.
One of the fundamental aspects of CADD activity is to select the most promising virtual
molecules submitting to biological assay.
Main Content Include in Medicinal
Chemistry
QSAR, Molecular Docking & Pharmacophore Modelling.

CONCLUSION:
We have discussed different software based on different approaches that are playing
major role in the drug designing and drug discovery now days. Successful
implementation of software-based techniques provided an opportunity for the in vitro
identification of biologically active agents, without bias towards known hits orleads.[13]
Using design of experiment formulation scientist evaluate the all-formulation factors in
systematically and timely manner to optimize the formulation and manufacturing
process. When the pharmaceutical process and product are optimized by systematic
approach then process validation & scale up can be efficient because of the robustness of
the formulation and manufacturing process. Design of experiment & statistical analysis
have been used in the formulationdevelopment.
Computer aided drug design is an efficient tool in the area of drug discovery and
development, through it we can find the most promising drug candidate in a very cost-
effective way. It always provides a hope for betterment in drug discovery area, With the
current achievement’s, there is a promising future of computer aided drug design to aid
drug discovery of many more curatives in future. [14]
The computer aided drug design has large number of success stories and continue to
play a vital role in the drug discovery process. In this regard, the approach has been
utilized in proposing drug candidate against coronavirus disease 2019 (COVID-19).

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