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Drug and Data bases for drug discovery power point presentation, Slides of Medical Records

AIPH UniversityMedical Records

Data base in drug discovery. Various data bases for drug development an predicting mode of action

Typology: Slides

2018/2019

Uploaded on 09/20/2019

sreejesh-pc
sreejesh-pc 🇮🇳

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14/08/18
1
COMPUTER AIDED DRUG DESIGN
4. Drugs and Data bases
!
!
Mukesh'Doble'
Professor'
DEPARTMENT'OF'BIOTECHNOLOGY'
IIT'MADRAS'
Data bases
1. ZINC (http://zinc15.docking.org/) commercially available compounds for structure
based virtual screening. contains over 35 million purchasable compounds
2. Drug bank (http://www.drugbank.ca/)
(8206 drug entries including 1991 FDA-approved small molecule drugs, 207 FDA-
approved biotech (protein/peptide) drugs, 93 nutraceuticals and over 6000
experimental drugs
3. Drugs.com (https://www.drugs.com/)
(more than 24,000 prescription drugs, over-the-counter medicines & natural
products.)
4. Chemspider (http://www.chemspider.com/)
5. ChemDB chemoinformatics tool (http://cdb.ics.uci.edu/)
6. PubChem, information on the biological activities of small
molecules. https://pubchem.ncbi.nlm.nih.gov/#)
7. CheMBL (https://www.ebi.ac.uk/chembldb/)
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Download Drug and Data bases for drug discovery power point presentation and more Slides Medical Records in PDF only on Docsity!

COMPUTER AIDED DRUG DESIGN

4. Drugs and Data bases

Mukesh Doble

Professor

DEPARTMENT OF BIOTECHNOLOGY

IIT MADRAS

Data bases

1. ZINC (http://zinc15.docking.org/) commercially available compounds for structure

based virtual screening. contains over 35 million purchasable compounds

2. Drug bank (http://www.drugbank.ca/)

(8206 drug entries including 1991 FDA-approved small molecule drugs, 207 FDA-

approved biotech (protein/peptide) drugs, 93 nutraceuticals and over 6000

experimental drugs

3. Drugs.com (https://www.drugs.com/)

(more than 24,000 prescription drugs, over-the-counter medicines & natural

products.)

4. Chemspider (http://www.chemspider.com/)

5. ChemDB chemoinformatics tool (http://cdb.ics.uci.edu/)

6. PubChem, information on the biological activities of small

molecules. https://pubchem.ncbi.nlm.nih.gov/#)

7. CheMBL (https://www.ebi.ac.uk/chembldb/)

Net charge H-bond donors H-bond acceptors (^) tPSAŲ Rotatable bonds Apolar desolva9o n kcal/mol Polar desolva9o n kcal/mol (^) M Wt Log P -1 0 4 66 2 6.58 -56.82 180.15 1. Aspirin - acetylsalicylic acid Gene Name Class / Organism pKi (Ligand efficiency) PTGS1: Prostaglandin G/H synthase 1 enzyme / reductase 6.52 (0.70) PTGS2: Prostaglandin G/H synthase 2 enzyme / reductase 5.62 (0.61)

Metformin

Net charge H-bond donors H-bond acceptors tPSA Ų Rotatable bonds Apolar desolva9o n kcal/mol Polar desolva9o n kcal/mol M Wt Log P 2 4 0 92 0 3.29 -94.07 129.16 -1.

Amoxicillin/clavulanic acid, - treatment of bacterial infections.

Clavulanic acid is a β-lactamase inhibitor

Amoxicillin

Aspirin substitutes

Now banned Tylenol

Advil Aleve Orudis KT

Antihistamines

block histamine release from histamine-1 receptors and are used to treat the symptoms

of an allergic reaction, such as edema (swelling), itch, inflammation (redness), sneezing,

or a runny nose or watery eyes.

Antibacterial drugs: sulfa drugs

Chemical mimic-type poison for bacteria