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Quantitative Struct...

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e-donating groups (...

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e-donating groups (e.g. alkyl) equilibrium shifts left (favoring unprotonated): lowerMolar refractivity (MR)--measure of the volume occupied by an atom or group

3D QSAR Study of Ri...

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Tuberculosis (TB) –...

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Tuberculosis (TB) – 2 Million deaths per year. Mycobacterium tuberculosisEmergence of Drug-Resistant Strains of M. tuberculosis ...

14 th Euro QSAR, Bo...

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mouse : mdr 1a,1b a...

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mouse : mdr 1a,1b and 2; hamster : pgp 1,2 and 3; rat : pgp 1,2 and 3; human : MDR 1 and 2; Widespread tissue localisation: colon small intestine ; liver

Quantitative Struct...

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0.5 -0.8 -1.2 . ami...

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0.5 -0.8 -1.2 . amine . i=2 . 0.3 . 0.8 . 0.6 . 0.4 . methyl . i=1 . j=4 . j=3 . j=2 . j=1 . Enhancement factors, F . Substituents

Quantitative Struct...

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Quantitative Struct...

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Quantitative Structure Activity Relationship (QSAR) Study of ...

QSAR Application To...

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Protozoa. Tetrahym...

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Protozoa. Tetrahymena pyriformis. IGC50; 48 h. Highlight the data endpoint box under the target chemical. It contains already an experimental result,

QSAR

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QSAR . Qualitative ...

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QSAR . Qualitative Structure-Activity Relationships; Can one predict activity (or properties in QSPR) simply on the basis of knowledge of the structure of the molecule? In

A Novel QSAR Model ...

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A Novel QSAR Model ...

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A Novel QSAR Model for Evaluating and Predicting the Inhibition of Dipeptidyl Aspartyl Fluoromethylketones” QSAR & Combinatorial Science 2006 25 928-935

QSAR Application To...

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Protozoa. Tetrahym...

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Protozoa. Tetrahymena pyriformis. IGC50. Data Tree. The Filling Data Gap Window. Move to the module “Filling data gap”. Take a moment to examine the filling

PPT- CLASSIFICATION...

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PPT- False negative...

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PPT- False negative rate (A+C)/N . Prevalence . Fielding, A.H.; Bell, J.F. Environmental Conservation 1997, 24 (1), 38-49. C/(A+C) A/(A+B) D/(C+D) (B+C)/N

www.documentarea.co...

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Paraherquamide A bi...

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Paraherquamide A binds to the invertebrate nicotinic acetylcholineA nerve signal causes acetylcholine to be released at the pre-synaptic junction. ...

QSAR Application To...

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SARs are developed ...

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SARs are developed for chemical classes (e.g. phenols) based on measured test data that have been submitted by industry or they are developed from other data sources.

PPT- QSAR Applicati...

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PPT- QSAR Applicati...

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PPT- QSAR Application Toolbox: 11th Step - Categorising an Inventory by ...

QSAR Application To...

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the tree. In this e...

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the tree. In this example, results from genotox testing are available. By double clicking on a cell in the data matrix, additional information on the test result (Ames

PPT- Establishing a...

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PPT- Establishing a...

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PPT- Establishing a Successful Virtual Screening Process

QSAR Application To...

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Allergic contact de...

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Allergic contact dermatitis that results from skin sensitization is a significant health concern. Skin sensitization is a toxicological endpoint that is complex and

CEFIC LRI Tools – A...

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http://cdk.sourcefo...

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http://cdk.sourceforge.net/ The software is based on MySQL database (www.mysql.com), which is the most popular open source relational database. Chemical Markup Language (CML)

Fragmental QSAR Mod...

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Bootstrapping proce...

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Bootstrapping procedure allowed to select the best descriptors. Multiple training sets hadFragmental QSAR Modeland in SilicoPredictionof AMES Genotoxicity Data set The Ames Test is

PPT- Library Design...

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PPT- There is a gen...

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PPT- There is a general consensus that lead discovery is an essential goal that precludesCocaine (local anesthetic) was the lead for procaine (local anesthetic) which was

Evaluating Ecologic...

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The predictive valu...

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The predictive value of Kow in toxicology has been recognized for over a century . The first QSAR was based on Kow: log C = a (log K oil/water) + b

Dermal reproductive...

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Dermal reproductive...

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Dermal reproductive/developmental study proposed (Q)SAR Modeling revealed low dermal absorption potential; No systemic effects expected by the dermal route; No

XML/CML Database . ...

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XML/CML Database . ...

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XML/CML Database . Available . Reagents . Virtual Library . Tailor Transformations . Structure/ Dock . Pharmacophore . 2/3D QSAR . ADME . SCORE . AID – Automated Iterative Design

03/05/1996 - Low ur...

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Attempt to build lo...

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Attempt to build local models on remaining classified data: 1- Low vs. high urinary excretion compounds; 2 - Low vs. medium ; 3 - Medium vs. high

AFMoC Enhances Pred...

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AFMoC Enhances Pred...

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AFMoC Enhances Predictivity of 3D QSAR: A Case Study with DOXP ...

MultiY Recursive Pa...

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are creating a weal...

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are creating a wealth of data that can lead to knowledge to expedite the drugmolecule selective; Easy to see what the targets have in common; Twice the activity

Application of Casc...

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recursive networks ...

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recursive networks can deal with QSPR tasks; they yield better results in QSAR tasks than direct modelling; hand designed encoding is superfluous, connectionistic

PPT- blockbuster po...

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PPT- blockbuster po...

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PPT- blockbuster potential . R &D pipeline: 100s of new vaccines . AIDS . BIOTERRORISM . 10 . 150 # of Biotech. companies . ANTIBIOTIC. RESISTANCE . 1980 . 2000

PPT- Case Study 1 U...

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PPT- Malarial Drugs...

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PPT- Malarial Drugs . Up until now, nearly all prophylaxis and therapeutic interventionsynthesis . Lead molecule . 3-D QSAR . Target Enzyme. OR Receptor . 3-D structure by

PPT- Prezentace apl...

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PPT- the partition ...

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PPT- the partition coefficient of the test substance may be estimated preferably by using aNegativní AMES --- MUTAGENITA . KARCINOGENITA . Positivní AMES . veta R45

Crossover point . G...

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Crossover point . G...

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Crossover point . Generation #2 . Eq. 1 . Eq. 2 . Term 1 . Term 2 . Term 3 . Term 4 . Eq. 1A Multivariate Pattern Recognition Study”, J. Med. Chem., 33, 136-142, 1990.



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