VIRTUAL SCREENING TECHNIQUES 2.pptx

PRINCIPAL OF DRUG DISCOVERY
RATIONAL DRUG DESIGN; VIRTURE SCREENING TECHNIQUES

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 i n 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

7. 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)

8. 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

9. 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