Scribd
Upload
480 views7 pages

Absorption, Distribution, Metabolism, Excretion and Toxicity (Admet)

This document discusses various models for predicting key aspects of drug absorption, distribution, metabolism, excretion and toxicity (ADMET) based on properties of similar molecules. It describes predictive models for properties like Caco-2 permeability and water solubility for absorption, volume of distribution and blood brain barrier permeability for distribution, inhibition of cytochrome P450 enzymes for metabolism, substrates of renal OCT2 transporters and total clearance for excretion, and rat LD50 and AMES toxicity for toxicity assessment. These open source predictive models aim to increase the pace of drug discovery by screening compounds early for satisfactory ADMET properties.

Uploaded by

Samson Raj
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
480 views7 pages

Absorption, Distribution, Metabolism, Excretion and Toxicity (Admet)

This document discusses various models for predicting key aspects of drug absorption, distribution, metabolism, excretion and toxicity (ADMET) based on properties of similar molecules. It describes predictive models for properties like Caco-2 permeability and water solubility for absorption, volume of distribution and blood brain barrier permeability for distribution, inhibition of cytochrome P450 enzymes for metabolism, substrates of renal OCT2 transporters and total clearance for excretion, and rat LD50 and AMES toxicity for toxicity assessment. These open source predictive models aim to increase the pace of drug discovery by screening compounds early for satisfactory ADMET properties.

Uploaded by

Samson Raj
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 7

ABSORPTION, DISTRIBUTION,METABOLISM,

88.

EXCRETION AND TOXICITY (ADMET)

• Modern high throughput drug discovery approaches have


increased the number of lead compounds being identified.
• However many of these promising compounds fail because of
unsatisfactory ANMET properties.
• Software predictions are available open source to increase the
pace of drug discovery.

ABSORPTION:
• Caco2 permeability is determined for predict the absorption of
oral administration drugs. This model is, based on 674 drug like
molecules with cacophony permeability values and predict the
logarithms of apparent permeability coefficient.
• Water solubility of compounds reflects the solubility of drugs in
water, this model is build using experimental water solubility
measurement of 1708 molecules.
• Intestinal absorption of drug can also predicted by this models.
DISTRIBUTION:
• VDss(Human)_volume of distribution of drug needed to uniform
distribution in the body.This predictive model calculate VDss in human from
670 drugs it is given as L/kg.
• BBB Permeability _it is determined to predict the side effect and to improve
the efficacy of drug.This predictive model was build using 320 compounds
whose logBBB has been experimental measured.

METABOLISM :
• Cytochrome p450 inhibitors:it is an detoxification enzyme found I’m
liver.Many drugs can be deactivated by this enzyme.Models for different
isomers were build (CYP1A2,CYP1C19,CYP2D6),using from over
14000_18000 Compounds have a ability to inhibitors cytochrome p450 if a
conc required to lead 50% inhibition is less than 10uM.

EXCRETION:
• Renal OCT2 subrstrate_it plays important role in deposition and renal
clearance of drugs and endogenous compounds. IT also have potential for
adverse interaction with coadministered OCT2 inhibitors. This model was
build using 906 compounds whose transport by OCT2 has been
experimentally measured.
• Total clearance _it is important for determination of dosing to achieve
steady state conc.This predictor was build using the total clearance for 398
compounds.

TOXICITY:
• Rat LD50_it is important for assessing the potential compounds, LD50 is the
amount of compounds given all at once that causes death of 50%of a group
of test animals.
• AMES toxicity _it is widely employed method to assess a compounds
mutagenic potential using bacteria.positive result shows that the
compound is mutagenic and it may act as carcinogenic. Thus predictive
model was built on the results of over 8000 compounds AMES tests.

You might also like

pFad - Phonifier reborn

Pfad - The Proxy pFad of © 2024 Garber Painting. All rights reserved.

Note: This service is not intended for secure transactions such as banking, social media, email, or purchasing. Use at your own risk. We assume no liability whatsoever for broken pages.


Alternative Proxies:

Alternative Proxy

pFad Proxy

pFad v3 Proxy

pFad v4 Proxy