ISSN:2320-9267

INDIAN JOURNAL OF PHARMACEUTICAL & BIOLOGICAL RESEARCH (IJPBR). Vol. 1 (1), June., 2013

In-Silico Drug Design: A revolutionary approach to change the

concept of current Drug Discovery Process
Lakhyajit Boruah, Aparoop Das, Lalit Mohan Nainwal, Neha Agarwal*, Brajesh
Shankar

Department of Pharmaceutical Sciences, Dibrugarh University, Assam-786004, India.

Recevied 17-05-2013; Revised 26-5-2013; Accepted 28-05-2013

..
Abstract
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.

Keywords: Computational tools; Lead designing; Docking; Virtual screening.

1. Introduction

Many of the drugs in use in the last fifty
years or more have been of synthetic or
semi-syntheticorigin,the pharmacopoeias
prior to that period were of natural
origin. The medicinal value of plants has
been recognized by almost every society
on this planet. In the ancient time,
natural product extracts, particularly
those derived from botanical species,
provided the main source of folk
medicines. However, in the latter part of
the current century, biologically-active
organic molecules began to be isolated
in relatively pure form for medicinal use.
For example, salicylic acid, the
precursor of aspirin, was extracted and
isolated in 1874 from willow bark.
Various more potent painkillers, such as
morphine and codeine, were isolated
from the opium poppy. The anti-malarial
agent, quinine, was separated from
cinchona (china bark). The leaves of the
purple foxglove plant provided an
excellent source of digitalis that was
purified for use against heart disease.
There are numerous other examples.
Although synthesis of the first synthetic
pharmaceutical drug, aspirin, occurred in
the latter half of the nineteenth century,
it was not until the early 1900s that the
recognition of aspirin as a universal pain
reliever was realized and this discovery
spawned the era of therapeutic agents.
However, it was not until the recognition
that many infectious diseases were
caused by microorganisms that the real
impetus in the development of
therapeutic agents, both natural and non-
natural, began to occur. Concurrent with
the discoveries in medical microbiology
were major advances in synthetic. Drug
design is a inventive process of finding

*Corresponding Author:Neha agarwal, Department of Pharmaceutical Sciences, Assam, India.

E-Mail Id: agarwalneha2003@yahoo.co.in ; Mobile No. +91-9085212777 60
 Neha agarwal et al.,1(2);2013
new medications based on the
knowledge of the biological target. The
drug is most commonly an organic small
molecule which activates or inhibits the
function of a biomolecule such as a
protein which in turn results in a
therapeutic benefit to the patient. In the
most basic sense, drug design involves
design of small molecules that are
complementary in shape and charge to
the biomolecular target to which they
interact and therefore will bind to it.
Drug design, sometimes referred to as
rational drug design or more simply
rational design, is the inventive process
of finding new medications based on the
knowledge of a biological target or
receptor [1]. Drug design frequently but
not necessarily relies on computer
modeling techniques [2]. This type of
modeling is often referred to as
computer-aided drug design. Finally,
drug design that relies on the knowledge
of the three-dimensional structure of the
biomolecular target is known as
structure-based drug design. Drug design
is an iterative process which begins with
a compound that displays an interesting
biological profile and ends with
optimizing both the activity profile for
the molecule and its chemical synthesis.
The process is initiated when the chemist
conceives a hypothesis which relates the
chemical features of the molecule (or
series of molecules) to the biological
activity. Without a detailed
understanding of the biochemical
processes responsible for activity, the
hypothesis generally is refined by
examining structural similarities and
differences for active and inactive
molecules. Compounds are selected for
synthesis which maximizes the presence
of functional groups or features believed
to be responsible for activity[3]. Drug
design is an integrated developing
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decipline. The objective of drug design
is to develop new clinically useful agents
through the structural modification of
lead molecule. The lead is a prototype
compound and having some degree of
biological or pharmacological activity
which is useful less than the desired and
usually processes many undesirable
characteristics such as high toxicity,
other biological activity, insolubility and
metabolism problems.
2. Steps of Drug Design Process
The following sections will describe
what we feel are the six major areas of
modern drug discovery and design
programs. They are
1) Target Identification
2) Target Validation
3) Lead Identification
4) Lead Optimization
5) Predicting drug-like properties
6) Preclinical Pharmacology and
Toxicology
1) Target Identification
Traditional drug discovery began with a
known pathological condition caused by
an organism and the development of a
therapeutic theory to combat with this
condition. A chemical concept would
follow to develop compounds for
screening. Most of these processes
originated with the understandings of
some biological pathways and screening
for an effect in tissues or cells. This may
or may not eventually reveal a target.
Conventional approaches of identifying
targets such as protein expression,
protein biochemistry, structure function
studies, knowledge of biochemical
pathways, and genetic studies were
instrumental in drug development. In
theomics climate of today, genetic
information is now guiding the
identification of single molecular targets.
61
 Neha agarwal et al.,1(2);2013
These are derived from knowledge of the
genes of specific cell phenotypes that
encode proteins that may be involved in
the pathogenesis of a particular disease
state. The ability to sequence a genome
and identify every expressed gene will
lead to the identification of thousands of
new targets, many of which will be
relevant to the onset and persistence of
disease. With the advent of proteomics
and high throughput protein profiling
information we will eventually reveal
the role, function, structure, gene
location, biochemical pathway,
molecular interactions, and expression
levels of each and every protein coded
for by a particular genome. In fact, at
present in most major pharmaceutical
companies, 10% to 35% of new
discovery projects are based on
genomics [4]. There are several ways to
use gene analysis to identify specific
molecular targets [5]. Some of the new
standard procedures for target discovery
are high throughput sequencing analysis,
positional cloning, the generation of
cDNA libraries with expressed sequence
tags, database mining by sequence
homology and mining by differential
tissue expression.
2) Target Validation
Selection and validation of novel
molecular targets have become of
paramount importance in light of the
plethora of new potential therapeutic
drug targets that are continuously being
discovered. The prospective targets
identified in the previous section require
confirmation that intervening at this step
in a particular pathway will effect an
appropriate biological response. The use
of reliable animal models and the latest
in gene targeting and expression
techniques are all, essential to the
Available online on www.ijpbr.in
validation process. Recently, a new
approach to validation using specific
peptide binders to a potential pathogen
target was reported. In this study,
peptides were selected by phage display
or combinatorial screening based on
their binding to prolyl-tRNA synthetase,
an essential enzyme in the bacterial life
cycle of E. coli. This peptide was
inducibly expressed in the pathogenic
cells and injected into animals who were
infected with a lethal dose of bacteria.
The animals receiving the peptide
inhibitor were rescued in five out of five
cases. This approach to validation can be
generalized and has the potential to
become a important tool in the drug
discovery process [6]. The novel
approaches to drug discovery that have
emerged in the past decade are part of
the reason that the target validation step
remains the bottleneck in the discovery
process. The progression of rapid, high
throughput technologies in the areas of
target discovery and lead identification
will inundate the community with targets
and compounds, the trick is still to prove
the therapeutic value of modulating
these targets in an animal system.
3) Lead Identification
A lead is defined as a compound
(usually a small organic molecule) that
demonstrates a desired biological
activity on a validated molecular target.
To fulfill the criteria of what the industry
considers a useful lead, the compound
must exceed a specific potency threshold
against the target (e.g., < 10 M
inhibition). The compounds used as
potential leads could be from numerous
sources like from plants, animals,
marine, synthetic, semi synthetic etc. A
majority of leads discovered in very
recent programs are derived from a
62
 Neha agarwal et al.,1(2);2013
collection that is now referred to as a
library. These may take the form of
natural product libraries, peptides
libraries, carbohydrates libraries, and/or
small molecule libraries based on a
variety of different molecular scaffolds.
There are numbers of commercial as
well as non-commercial data bases are
available, which feed number of new
leads for drug discovery. Most
pharmaceutical companies house their
own compilation of compounds that
have been synthesized over several years
and screened against a variety of
targets[6]. Many libraries have been
synthesized de novo, either rationally,
based on sequencing or structural
knowledge of the active site or the
catalytic domain of the target or in a
more random manner. The Lead
identification phase can be divided into
following steps: Virtual screening,
Informatics, Advances in pharmacaphore
mapping, (viz., database searching,
modeling), High throughput docking,
NMR-based screening and Chemical
genetics. Some of Lead identification
phase discussed below.
a) Three-Dimensional
Pharmacophore Mapping
The 3D pharmacophore search is an
important, robust and a facile approach
to rapidly identify lead compounds
against a desired target. Traditionally, a
pharmacophore is defined as the specific
3D arrangement of functional groups
within a molecular framework that are
necessary to bind to a macromolecule
and/or an enzymatic active site. The
designation of a pharmacophore is the
first essential step towards understanding
the interaction between a receptor and a
ligand. Once a pharmacophore is
established, the medicinal chemist has a
Available online on www.ijpbr.in
host of 3D database search tools to
retrieve novel compounds that fit the
pharmacophore model. The search
algorithms have evolved over the years
to effectively identify and optimize leads
focus combinatorial libraries and assist
in virtual high-throughput screening.
Thus, this technology has been clearly
established as one of the successful
computational tools in modern drug
design [7-8]. Numerous advances have
been made in the computational
perception and utilization of
pharmacophores in drug discovery,
database searching and compound
libraries. For example, a hierarchical set
of filtering calculations has emerged that
can be used to efficiently partition a
library into a trial set of
pharmacophores. This sequential
filtering permits large libraries to be
efficiently processed, as well as analyze
the compounds discovered as hits in
great detail. Additionally, new and
extended methods of QSAR analysis
have evolved to translate pharmacophore
information into QSAR models that, in
turn can be used as virtual
highthroughput screens for activity
profiling of a library [8]. Moreover, a
successful application of fingerprinting
approach was previously employed to
generate 10,549 three-point
pharmacophores by enumerating several
distance ranges and pharmacophoric
features. Subsequently, the fingerprint
was used as a descriptor for developing a
QSAR model using partial least squares
[9]. Recently, a more general concept of
descriptor pharmacophore was
introduced, which uses variable selection
QSAR as a subset of molecular
descriptors that afford the most
statistically significant structure-activity
correlation. These methods include
partial least squares and K-nearest
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 Neha agarwal et al.,1(2);2013
neighbors. Therefore, chemical
similarity searches using descriptor
pharmacophores yields efficient mining
of chemical databases or virtual libraries
to discover compounds with a desired
biological activities[10]. The ever-
expanding list of pharmacaphore search
algorithms have been designed on a
variety of platforms with diverse search
criteria. One class of the so-called
genetic algorithms mimics some of the
major characteristics of Darwinian
evolution such that small organic
molecules could satisfy QSAR-based
rules (fiting). The algorithm takes an
initial set of fragments and iteratively
improves them by means of crossover
and mutation information that are related
to those involved in Darwinian
evolution[11-12]. Other pharmacophore
algorithms are being designed for
screening huge virtual combinatorial
libraries of diverse compounds. A
recently reported example of such an
algorithm touts its ability to build and
screen libraries of ca. 1018 3D
molecular conformations within a
reasonable time scale. The algorithm can
potentially be used to design new
molecules that display a desired
pharmacophore on predefined sets of
chemical scaffolds[13].
b) High-Throughput Docking
Docking is simply referred to the ability
to position a ligand in the active or a
designated site of a protein and calculate
specific binding affinities. Ligand-
protein docking has evolved so
remarkably throughout the past decade
that docking single or multiple small
molecules to a receptor site is now
routinely used to identify ligands.
Optimal docking procedures need to be
fast, generate reliable ligand geometries,
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rank the ligand conformation correctly
(scoring), and thereby, estimate the
binding energy. A number of studies
have shown that docking algorithms are
capable of finding ligands and binding
conformations at a receptor site close to
experimentally determined structures
(see below). These algorithms are
equally applicable to the identification of
multiple proteins to which a small
molecule can bind. The application of
this approach may facilitate the
prediction of either unknown and
secondary therapeutic target proteins or
side effects and toxicity of particular
drugs[14]. In computational structure
based drug design, the evaluations of
scoring functions are the cornerstones to
the success of design and discovery.
Many approaches have been explored to
improve their reliability and accuracy,
leading to three families of scoring
functions: force-field-based, knowledge
based, and empirical[15]. For example,
using different docking methods and
various scoring functions it was shown
that consensus scoring and free energy
grids improved hit rates from docking
databases of 3D structures into
proteins[16-18]. Recently, a World Wide
Web accessible database, the Ligand-
Protein DataBase (LPDB) was designed
to gather protein complexes with both
high-resolution structure and known
experimental binding affinity[19]. A
multidimensional selection of ligand
conformations and scoring of protein
ligand binding affinities were used to
dock a series of inhibitors on three
matrix metalloproteinases. The selected
ligand conformations were found to be
very similar to the experimentally
determined ligand conformation[20]. In
a study evaluating different
docking/scoring programs using protein-
based virtual screening of chemical
64
 Neha agarwal et al.,1(2);2013
databases, a two step protocol was
proposed. First, screening of a reduced
database containing a few known ligands
is highly recommended for deriving the
optimal docking/consensus scoring
schemes. Second, these latter parameters
are then used to screen the entire
database[21]. A similarity driven
approach to flexible ligand docking has
also been reported. Given a reference
ligand or a pharmacophore positioned in
the protein active site, the method allows
inclusion of a similarity term during
docking[22-23]. Yet another approach is
the docking of molecular fragments to a
rigid protein and evaluating the binding
energy. For example, polar fragments
are docked with at least one hydrogen
bond with the protein while apolar
fragments are positioned in the
hydrophobic pockets[24]. These docking
structures are subsequently subjected to
structure refinement including molecular
mechanics minimization, conformational
scanning at the binding site and a short
period of molecular dynamics-based
simulated annealing[25]. Multivariate
relationships are observed in docking
scores computed for a constant set of
ligands in different binding sites of
proteins that are dissimilar in structure
and function. The structural basis for the
correlations found among scores is
analyzed in terms of size, shape and
charge characteristics of the binding
sites considered[26]. In brief, high-
throughput docking for lead generation
if combined with rapid clustering
analyses can greatly speed up the drug
discovery processes[27-30].
4) Lead Optimization
Once a lead compound is established in
the identification process, the medicinal
chemist will work closely with
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molecular pharmacologists to optimize
the desirable traits of the lead. This
process can be relatively fast since
history has taught the medicinal
chemistry community how to manipulate
molecules to improve activity. Starting
with intuitive structural modification to
the development of structure-activity
relationship (SAR) and quantitative SAR
(QSAR) one can gain tremendous
information. It is also important to bear
in mind that the synthesis of focused
chemical libraries using parallel
synthesis can facilitate lead
optimization. Iterative optimization of
lead compounds necessitates a broad
knowledge in the general principles of
de novo drug design. There are many
tools for characterization of binding
sites: Calculation of charge distribution,
lipophilicity or pKa of side-chain
functionalities and identification of H-
bond donors and acceptors. In addition,
docking programs are used in
conjunction with large 3D databases of
small molecule structures and the
scoring algorithms that attempt to
predict the binding affinity of designed
ligands. To be considered for further
development, lead structures should be
amenable for chemistry optimization and
have good ADME properties. The
following properties can be easily
estimated: Molecular weight, the
calculated molecular refractivity, the
number of rings, the number of rotatable
bonds, the number of hydrogen bond
donors and acceptors, the calculated
logarithm of the n-octanol/water
partition (ClogP) and the calculated
logarithm of the distribution coefficient
at pH 7.4 (LogD). In general, lead
structures exhibit less molecular
complexity (less MW, less number of
rings and rotatable bonds) and are less
hydrophobic (lower CLogP and LogD)
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 Neha agarwal et al.,1(2);2013
than non-lead compounds[31]. The
activity of a drug is the result of a
multitude of factors such as
bioavailability, toxicity and
metabolism[32-33].
5) Predicting Drug-Like Properties
The phrase drug-like is defined as
those compounds that have sufficiently
acceptable ADME and toxicity
properties to survive through the
completion of Phase I clinical trials[34].
It is becoming clear that successful
prediction of drug-like properties at the
onset of drug discovery will payoff later
in drug development. Therefore, there is
increasing demand to design computer
programs that can accurately predict
physicochemical parameters[35]. Such
parameters include oral absorption,
blood-brain barrier penetration, toxicity,
metabolism, aqueous solubility, logP,
pKa, half-life, and plasma protein
binding[34,36-40]. It is important to
mention that the current level of
automation using capillary
electrophoresis techniques to
experimentally determine pKa and log P
coupled with flow injection analysis
with UV detection to determine
solubility and assess chemical stability
of compounds at various pHs supports
the measurement of these properties for
~100 compounds per week[41]. A major
impetus for a successful drug design
strategies is to invest in in silico
techniques with effective and reliable
algorithms to predict oral bioavailability
and avoid compounds that do not meet
safety requirements[42]. Therefore, in
silico algorithms are based on drug
like properties of known drugs such as
a required molecular weight range,
optimum H-bond donor and acceptor
numbers and desirable log P values. As
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the information on the structure and
function of numerous transporters
becoming available and their importance
in drug transport, efflux, and uptake
becoming more thoroughly understood,
in silico predictions of drug transport
mechanisms, drug resistance and first-
pass metabolism will be more reliable.
Combine this with the computational
methods being developed to predict the
drug-likeness of compounds and it is
clear that drug discovery is already on
the road towards electronic R&D[43].
6) Preclinical Pharmacology And
Toxico-Logy
Prior to clinical trials in human, each
new chemical entity has to be tested in
animals and in many cases, several
species. Data concerning toxicity, PK
and metabolism is necessary to
determine the feasibility and safety of
the drug in human. In some cases testing
may include xenograft models and a
complete toxicology profile should be
clearly established at this stage. A
careful study of ADME/T characteristics
at this phase of design is extremely
important since the majority of drug
candidates fail clinical trials due to
ADME/T deficiencies (see below).
Clearly, the benefits of enhancing the
ADME/T properties of molecules
through computational design in the
discovery phase and actual validation of
these properties in several species of
animals in the preclinical phase are
enormous.
Advantages of In-Silico Drug Design
a) Cost saving: Many pharmaceutical
companies uses computational
methods and bioinformatics tools to
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 Neha agarwal et al.,1(2);2013

reduce their cost burden. Virtual
screening, lead optimization and
prediction of bioavailability and
bioactivity can help to guide the
research and development
programme.
b) Time-to-Market: The prediction
power of CADD (Computer Aided
Drug Design) can help drug research
programs choose only the most
appropriate drug candidates. By
focussing drug research on specific
lead candidates and avoiding
potential dead end compounds,
pharmaceutical companies can get
drug to market more quickly.
c) Insight: One of the non-quantitative
benefits of CADD and the use of
bioinformatics tools is thedeep
insight that researchers acquier about
drug receptor interactions. When we
show researchers new molecular
models of their putative drug
compounds, their protein targets and
how the two bind together; they
often come up with new ideas on
how to modify the drug compounds
for improved fit. This is an
intangible benefits that can help
design research programmes.
Different Tools Used In Cadd
There are so many software and
Database developed at present time
Which are available freely access or
Commercially [44] List of softwares
indicated in Table. 1-5.

Docking Software

Table: 1 List of Some Commercially available Software

Sr. Software Name Developers Application

No.
1. Insight II, Discovery Accelrys Molecular modeling and de
studio, Cerius novo drug design.
2. Sybyl Tripos Computational informatics
software for drug
discovery.
3. Biosuite Tata consultancy Genomics, Protein modeling,
services structural analysis,
simulation and drug design.
4. Sanjeevini Indian institute of Active site directed drug
technology, Delhi design

5. Molegro Virtual CLC bio, Denmark High Docking accuracy

Docker( MVD)

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 Neha agarwal et al.,1(2);2013

Table:2 List of Protein-Ligand Docking Software

Sr.
No. Software name Company/institution Characteristics

1. AutoDock The Scripps Research Automated docking of flexible

Institute ligands to macromolecules

2. CombiBUILD Sandia National Labs structure-based drug design

program created to aid the
design of combinatorial
libraries
screens a library possible
reactants on the computer, and
predicts which ones will be the
most potent

3. FlexiDock Tripos Rigid, partially flexible, or fully

flexible receptor side chains
provide optimal control of
ligand binding characteristics

4. FlexX BioSolveIT GmbH) complex prediction (create and

rank a series of possible protein-
ligand complexes)

virtual screening (selecting a set

of compounds for experimental
testing)

5. GLIDE Schrdinger GmbH High-throughput ligand-receptor

docking for fast library screening

6. GOLD CDCC Choice of scoring functions:

GoldScore, ChemScore and User
defined score
virtual library screening
7. LIGPLOT University College of Generates schematic diagrams of
London protein-ligand interactions for a
given PDB file
8 SITUS Scripps Research Software supports both rigid-body
Institute and flexible docking using a
variety of fitting strategies

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 Neha agarwal et al.,1(2);2013

Table: 3 List of Protein-Ligand and Protein-Protein Docking Software

Sl.
No. Software name Company/institution Characteristics

DOCK UCSF Molecular Design

1. Institute Generates many possible
orientations (and more recently,
conformations) of a putative ligand
within a user-selected region of a
receptor structure
Search databases for DNA-binding
compounds
GRAMM University if Kansas
2. (Global Range Requires only the atomic
Molecular coordinates of the two molecules
Matching) to predict the complex structure
(no binding site information
needed)
ICM-Dock MolSoft LLC Fast and accurate docking
3. simulations

Table:4 List of Protein-Protein (Peptide) Docking Software

Sl.
No. Software name Company/institution Characteristics
BiGGER BioTecnol, S.A. Evaluate and rank each candidate
1. according to the estimated probability
of being an accurate model of the
native complex
ClusPro Boston University Rigid body docking based on the
2. Fourier correlation approach (used
DOT and ZDOCK docking programs)
DOT San Diego Computation of the electrostatic
3. Supercomputer Center potential energy between two proteins
or other charged molecules
4. ESCHER NG Milan University Protein-protein and DNA-protein
docking capability
fast surface calculation based on the
NSC algorithm
5. HEX University of Protein docking and molecular
Aberdeen superposition program

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 Neha agarwal et al.,1(2);2013

Table:5 List of commonly used in silico software for drug discovery Process
SL. Application Software Name
No.
1. Chemical structure ChemDraw, MarvinSketch, ACD/ChemSketch,
representations jsMolEditor, Marvin molecule editor and viewer,
Ketcher, UCSF Chimera, Pymol, Swiss-PDB
Viewer / DeepView, Daylight SMILES, InChI,
Tripos Mol2, OpenBabel, Corina, Indigo,
PoseView, BINANA, E-Babel, Corina
2. Molecular Modeling CHARMM, GROMACS, Amber, SwissParam,
Dundee PRODRG2 Server, PDB2PQR Server,
SwissSideChain
3. Homology Modeling Modeller, I-TASSER, LOMETS, SWISS-
MODEL, SWISS-MODEL Repository, TIP
database
4. Binding site prediction MED-SuMo, CAVER, FINDSITE, sc-PDB,
CASTp, Pocketome, 3DLigandSite, metaPocket,
PocketAnnotate
5. Screening Pharmer, Catalyst, PharmaGist, Blaster,
FINDSITE-LHM, AnchorQuery
6. Ligand design GANDI, LUDI, SPROUT, SwissBioisostere,
Glide Fragment Library, e-LEA3D, eDesign,
3DLigandSite
7. Target prediction MolScore-Antivirals, MolScore-Antibiotics,
PredictFX, SEA, SuperPred, ReverseScreen3D
8. Binding free energy Hyde, X-score, NNScore, DSXONLINE, BAPPL
estimation server, BAPPL-Z server
9. QSAR cQSAR, clogP, ClogP/CMR, MOLE db,
ChemDB/Datasets, Datasets from the Milano
Chemometrics and QSAR Research Group,
OCHEM, MolInfo, E-Dragon
10. ADME Toxicity QikProp, VolSurf, MedChem Designer,
ALOGPS, OSIRIS Property Explorer,
ToxPredict, PACT-F, TOXNET, Leadscope
Toxicity Database

CONCLUSION efforts are focused on the early

In silico modeling play a major role in
the future of drug discovery and
development, but the extent and
complete reliability of this role yet
remains to be acknowledged. In the
selection of new drug candidates, many
elimination of compounds that might
cause several side effects or interact with
other drugs. In silico techniques are a
great help in this regard. As structural
genomics, bioinformatics, and
computational power continue to
explode with new advancement, further

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 Neha agarwal et al.,1(2);2013
successes in Computer aided Drug
Design are likely to follow. Each year,
new targets are being identified,
structures of those targets are being
determined at an amazing rate, and our
capability to capture a quantitative
picture of the interactions between
macromolecules and ligands is
accelerating. With the current rate of
Conflict of interest statement: We
declare that we have no conflict of
interest.
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Shankar. In-Silico Drug Design: A revolutionary approach to change the concept of current Drug
Discovery Process. Indian J. Pharm. Biol. Res.2013; 1(2):-60-73.
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