Virtual screening is a computational technique used in drug discovery to screen libraries of small molecules to identify those most likely to bind to a drug target like an enzyme or protein receptor. It evaluates large libraries of compounds using computer programs to grade and filter structures. Virtual screening can help decide which compounds to experimentally screen, which libraries to synthesize, and which to acquire externally. While it cannot replace actual screening, it provides guidance on where to focus experimental efforts.

1. VIRTUAL
SCREENING
TECHNIQUES
RATIONAL DRUG DESIGN
PRESENTED BY: KRUTIKA R. CHANNE
M.PHARM 1ST YEAR

2. PRINCIPLE OF DRUG DESIGN
RATIONAL DRUG DESIGN
▸ The rational use of drugs refers to the receipt of the medications appropriate or
the patient's clinical demands meeting individual requirements over the period of
time in the cost effective manner. In this process, the newer medication is found
out based on the basic understanding of the biological target.
▸ Types of Rational Drug Designing Methods :-
‣ Natural Products, Analog Design, Combinatorial Chemistry / HTS, Virtual
Screening, Fragment- Based.

3. VIRTUAL SCREENING
TECHNIQUE :
▸Virtual screening technique is a computational technique used in drug discovery of
explore libraries of tiny molecules in order to identify those structures which are most
probable to bind to a drug target, characteristically a protein receptor or enzyme.
▸Virtual screening has been defined as the "automatically evaluating very large
libraries of compounds" using computer programs.
▸The aspire is to achieve, grade or strain a set of structures using one or more
computational events.
PRINCIPLE OF DRUG DESIGN

4. USES OF VIRTUAL SCREENING TECHNIQUE :
▸To help make a decision which compounds to screen (Experimentally).
▸Which libraries to synthesise.
▸Which compounds to acquire from an exterior company.
▸To examine the results of an experiment, such as a HTS run.
DISADVANTAGE OF VIRTUAL SCREENING
TECHNIQUE :
Is that it cannot alternate the actual screening
PRINCIPLE OF DRUG DESIGN

5. PRINCIPLE OF DRUG DESIGN
Virtual screening
STRUCTURE-BASED
DOCKING:
STOCHASTIC FRAGMENT-
BASED
SHAPE-BASED
SCORING:
FORCE-FIELD BASED
KNOWLEDGE-BASED
EMPIRICAL CONCENENE
TARGET-BASED
FINGERPRINT
LIGAND-BASED
ALIGNMENT:
SUPERIMPOSITION
FIELD-BASED
SIMILARITY
DESCRIPTOR-BASED:
PROPERTIES
(ID),BINARY (2D)...
GRAPH-BASED
PHARMACOPHORE
SHAPE-BASED

6. PRINCIPLE OF DRUG DESIGNTEXT
MAIN CLASSES OF VIRTUAL
SCREENING METHODS
▸ Depend on the quantity of structural and bioactivity information
accessible.
▸ One energetic molecule recognised :- execute correspondence
search (ligand-based virtual screening).
▸ Numerous active molecules known: -atemptotD In a ordinary
D3pharmacophore, then do a3D database investigate.
▸ Rational integer of active and
▸ inactive structures known: - prepare a machine learning
technique
▸ D3 structure of the protein well known exploit protein-ligand
docking

8. PRINCIPLE OF DRUG DESIGN
RATIONAL APPROACHES FOR REPERF USING OF EXISTING MOLECULES FOR
NEW THERAPEUTIC TARGET
▸ Rational approaches :-
▸ * Rational approach is one of the oldest methods of character analysis construction. # Now, we use the
reason and deductive judgement to create analysis substance. e.g. Woods value individual data sheet,
from 1920, which restricted a 116 - item self- report in response to requirements for psychiatric screening
throughout the U.S.
▸ access into WWI.
▸ Drug moving si the process of discovery new therapeutic indications for obtainable drugs. it can be well
organized approach of discovery because lots of existing drugs.
▸ 1) Recognized formulations and developed methods
▸ 2) Wide absorption, distribution, metabolism, excretion and toxicity (ADMET)

10. PRINCIPLE OF DRUG DESIGN
TECHNIQUE OF REPERF USING AND EXISTING MOLECULES OF NEW THERAPEUTIC TARGET :-
TECHNIQUES OF REPERFUSING AND EXISTING MOLECULES OF NEW THERAPEUTIC TARGET :-
▸ 1) Affinity chromatography
▸ 2) Expression-cloning
▸ 3) Protein microarray
▸ 4) Reverse transfected cell microarray
▸ 5) Biochemical suppression
▸ 6) siRNA
▸ 7)DNA microarray
▸ 8)Systems biology
▸ 9)Study of existing drugs

11. PRINCIPLE OF DRUG DESIGN
STAGES OF NEW DRUG DEVELOPMENT :
▸ PHASE 1: Discovery and Development
▸ PHASE 2: Preclinical Research
▸ PHASE 3: Clinical Research
▸ PHASE 4: FDA Review
▸ PHASE 5: FDA Post-Market Safety Monitoring