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QSAR, QSPR, Statistik, Korrelation, Similarit PowerPoint PPT Presentation

QSAR, QSPR, Statistik, Korrelation, Similarit - Title: Modern Methods in Drug Discovery Subject: QSAR, Statistik, Korrelation, Similarit t, Deskriptoren Author: Michael Hutter Last modified by

Title: Modern Methods in Drug Discovery Subject: QSAR, Statistik, Korrelation, Similarit t, Deskriptoren Author: Michael Hutter Last modified by

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QSAR, QSPR, statistics, correlation, similarity PowerPoint PPT Presentation

QSAR, QSPR, statistics, correlation, similarity - The tools of trade for the computer based ... Molecular weight 500. logP 5.0 5 H-bond donors (OH and NH) ... pi sum of s and p valence electrons of atom i ...

The tools of trade for the computer based ... Molecular weight 500. logP 5.0 5 H-bond donors (OH and NH) ... pi sum of s and p valence electrons of atom i ...

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QSAR, QSPR, statistics, correlation, similarity - QSAR, QSPR, statistics, correlation, similarity & descriptors The tools of trade for the computer based rational drug design, particularly if there is no structural ...

QSAR, QSPR, statistics, correlation, similarity & descriptors The tools of trade for the computer based rational drug design, particularly if there is no structural ...

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QSPR prediction of pharmaceutical removal with GAC PowerPoint PPT Presentation

QSPR prediction of pharmaceutical removal with GAC - Activated carbon (AC) Aeration. Ozone. UV. Combinations of ... Activated carbon. Research objectives. Estimate: Influence of turbulence on adsorption kinetics ...

Activated carbon (AC) Aeration. Ozone. UV. Combinations of ... Activated carbon. Research objectives. Estimate: Influence of turbulence on adsorption kinetics ...

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QSAR/QSPR: the Universal Approach to the Prediction of Properties of Chemical Compounds and Materials PowerPoint PPT Presentation

QSAR/QSPR: the Universal Approach to the Prediction of Properties of Chemical Compounds and Materials - ... indices (Randic, c; Kier-Hall, mcv, solvation indices ... Electrotopological state ETS (Hall, Mohney, Kier) Steric. Bondi's van der Waals radius R ...

... indices (Randic, c; Kier-Hall, mcv, solvation indices ... Electrotopological state ETS (Hall, Mohney, Kier) Steric. Bondi's van der Waals radius R ...

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Activities at the Royal Society of Chemistry to Gather, Extract and Analyze Big Datasets in Chemistry PowerPoint PPT Presentation

Activities at the Royal Society of Chemistry to Gather, Extract and Analyze Big Datasets in Chemistry - Composition of datasets QSPR/QSAR modelling in OCHEM http://ochem ... in binary or even standard file formats for processing Figures are close to USELESS for 2D ...

Composition of datasets QSPR/QSAR modelling in OCHEM http://ochem ... in binary or even standard file formats for processing Figures are close to USELESS for 2D ...

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Structure-Property Maps based on s-Profiles by COSMO-RS PowerPoint PPT Presentation

Structure-Property Maps based on s-Profiles by COSMO-RS - NO YES Level I Classical QSPR Approach RESULTS A Priori Ionic Liquid Design Tool NN Density Prediction Property = [S -Profile(1-8)] Density ...

NO YES Level I Classical QSPR Approach RESULTS A Priori Ionic Liquid Design Tool NN Density Prediction Property = [S -Profile(1-8)] Density ...

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Cheminformatics, QSAR and drug design Unit 24 PowerPoint PPT Presentation

Cheminformatics, QSAR and drug design Unit 24 - QSPR motives for adopting Nature s Way better ADME and other SPR and QSPR models protomeric state of a solute depends on the chemical potential ...

QSPR motives for adopting Nature s Way better ADME and other SPR and QSPR models protomeric state of a solute depends on the chemical potential ...

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CLASSIFICAZIONE DI PESTICIDI ORGANICI NON-IONICI per la DISTRIBUZIONE AMBIENTALE MEDIANTE DESCRITTORI STRUTTURALI TEORICI PowerPoint PPT Presentation

CLASSIFICAZIONE DI PESTICIDI ORGANICI NON-IONICI per la DISTRIBUZIONE AMBIENTALE MEDIANTE DESCRITTORI STRUTTURALI TEORICI - Queste propriet sono state modellate e predette con un approccio matematico di tipo QSPR (Quantitative Structure-Property Relationships).

Queste propriet sono state modellate e predette con un approccio matematico di tipo QSPR (Quantitative Structure-Property Relationships).

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Tim Clark - A Non-Atom-Based Paradigm for Modeling, QSAR and QSPR ... J. Quant. Chem. 2002, 88,19. Computer-Chemie-Centrum. Universit t Erlangen-N rnberg ...

A Non-Atom-Based Paradigm for Modeling, QSAR and QSPR ... J. Quant. Chem. 2002, 88,19. Computer-Chemie-Centrum. Universit t Erlangen-N rnberg ...

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- Topological Index Calculator A JavaScript application to introduce quantitative structure-property relationships (QSPR) in undergraduate organic chemistry

Topological Index Calculator A JavaScript application to introduce quantitative structure-property relationships (QSPR) in undergraduate organic chemistry

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State of the art and is it used at Pfizer (Sandwich, UK) PowerPoint PPT Presentation

State of the art and is it used at Pfizer (Sandwich, UK) - ... the art and is it used at Pfizer (Sandwich, UK) Multi ... QSPR: property prediction. Chemogenomics / chemical biology. Bioisosters (we should do more) ...

... the art and is it used at Pfizer (Sandwich, UK) Multi ... QSPR: property prediction. Chemogenomics / chemical biology. Bioisosters (we should do more) ...

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CORALSEA - Workflow It will appear at the screen After these actions, file model/Output.txt will contain results of calculation for compounds from MyInput.txt Click ...

Workflow It will appear at the screen After these actions, file model/Output.txt will contain results of calculation for compounds from MyInput.txt Click ...

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ADME/Tox Prediction PowerPoint PPT Presentation

ADME/Tox Prediction - Profacgen strives to provide computational ADME prediction, toxicological and physicochemical properties, as well as the analysis and interpretation of the predicted data.

Profacgen strives to provide computational ADME prediction, toxicological and physicochemical properties, as well as the analysis and interpretation of the predicted data.

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Nanoparticles: unusual QSAR for unusual structure PowerPoint PPT Presentation

Nanoparticles: unusual QSAR for unusual structure - UNUSUAL QSAR FOR UNUSUAL STRUCTURE Novoselska Natalia ... N.Novoselska et. al, 2D nanoQSAR models for predict the cytotoxicity of metal oxides ...

UNUSUAL QSAR FOR UNUSUAL STRUCTURE Novoselska Natalia ... N.Novoselska et. al, 2D nanoQSAR models for predict the cytotoxicity of metal oxides ...

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Organic pollutants environmental fate: modeling and prediction PowerPoint PPT Presentation

Organic pollutants environmental fate: modeling and prediction - Half-life in various compartments is the most commonly used criteria for ... The PC scores have been used as indexes for POP persistence: PC1 (EV%= 51.2) as ...

Half-life in various compartments is the most commonly used criteria for ... The PC scores have been used as indexes for POP persistence: PC1 (EV%= 51.2) as ...

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Data Mining in Chemistry PowerPoint PPT Presentation

Data Mining in Chemistry - [vermeer]s/IR/DataMining.ppt Gasteiger et al. C3. What is Data Mining ? Data Mining is ... [vermeer]s/IR/DataMining.ppt Gasteiger et al. C3 ...

[vermeer]s/IR/DataMining.ppt Gasteiger et al. C3. What is Data Mining ? Data Mining is ... [vermeer]s/IR/DataMining.ppt Gasteiger et al. C3 ...

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Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics PowerPoint PPT Presentation

Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics - Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics ... with B-DNA through (a) minor groove, (b) major groove and (c) intercalation ...

Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics ... with B-DNA through (a) minor groove, (b) major groove and (c) intercalation ...

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Modern Methods in Drug Discovery PowerPoint PPT Presentation

Modern Methods in Drug Discovery - ... Komponentenauswahl f r das High Throughput Screening ... Modelling Theorie Docking ... 10,000 in clinical trial virtual library 100,000 ...

... Komponentenauswahl f r das High Throughput Screening ... Modelling Theorie Docking ... 10,000 in clinical trial virtual library 100,000 ...

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Computer Aided Molecular Design PowerPoint PPT Presentation

Computer Aided Molecular Design - Computer Aided Molecular Design. A Strategy for Meeting the ... Biochemistry. Medicinal Chemistry. Toxicology. Pharmacology ... Biochemistry of ...

Computer Aided Molecular Design. A Strategy for Meeting the ... Biochemistry. Medicinal Chemistry. Toxicology. Pharmacology ... Biochemistry of ...

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FATEMOD MODELING FOR RISK PowerPoint PPT Presentation

FATEMOD MODELING FOR RISK - FATEMOD MODELING FOR RISK EXPOSURE FROM CHEMICALS Jaakko Paasivirta, Department of Chemistry, University, Niilo Paasivirta, Suomen Postmaster (enterprise),

FATEMOD MODELING FOR RISK EXPOSURE FROM CHEMICALS Jaakko Paasivirta, Department of Chemistry, University, Niilo Paasivirta, Suomen Postmaster (enterprise),

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In silico ADME modelling 2: Computational models to predict human serum albumin binding affinity usi PowerPoint PPT Presentation

In silico ADME modelling 2: Computational models to predict human serum albumin binding affinity usi - In silico ADME modelling 2: Computational models to predict human serum albumin ... Atomic Type Electro-topological state index describing hydrophobicity ...

In silico ADME modelling 2: Computational models to predict human serum albumin ... Atomic Type Electro-topological state index describing hydrophobicity ...

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Net Analyte Signal Based Multivariate Calibration Methods PowerPoint PPT Presentation

Net Analyte Signal Based Multivariate Calibration Methods - Medicinal & Natural Products Chemistry Research Center, Shiraz University ... Scree plot, indicator function, imbedded error, real error, ... 4Th. ICW. 4Th ICW ...

Medicinal & Natural Products Chemistry Research Center, Shiraz University ... Scree plot, indicator function, imbedded error, real error, ... 4Th. ICW. 4Th ICW ...

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Local properties on molecular surfaces PowerPoint PPT Presentation

Local properties on molecular surfaces - J ger, T.; Schmidt, F.; Schilling, B.; Brickmann, J. J. Comput.-Aided Mol. Des. ... J ger, R.; Kast, S. M.; Brickmann,. J. Chem. Inf. Comput. Sci. 2003, 43, ...

J ger, T.; Schmidt, F.; Schilling, B.; Brickmann, J. J. Comput.-Aided Mol. Des. ... J ger, R.; Kast, S. M.; Brickmann,. J. Chem. Inf. Comput. Sci. 2003, 43, ...

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QSARQSPR Model development and Validation for successful prediction and interpretation PowerPoint PPT Presentation

QSARQSPR Model development and Validation for successful prediction and interpretation - Mathematical relation between structural attribute(s) and a ... Relat for selected halogenated aliphatic chemicals, Environ. Toxicol. Pharm. (1999) 7, 33-39. ...

Mathematical relation between structural attribute(s) and a ... Relat for selected halogenated aliphatic chemicals, Environ. Toxicol. Pharm. (1999) 7, 33-39. ...

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QSAR%20AND%20CHEMOMETRIC%20APPROACHES%20TO%20THE%20SCREENING%20OF%20POPs PowerPoint PPT Presentation

QSAR%20AND%20CHEMOMETRIC%20APPROACHES%20TO%20THE%20SCREENING%20OF%20POPs - ... of the responses for the validation of the models (MOBY-DIGS package)10. ... MOBY DIGS - Software for multilinear regression analysis and variable ...

... of the responses for the validation of the models (MOBY-DIGS package)10. ... MOBY DIGS - Software for multilinear regression analysis and variable ...

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Informationsflu PowerPoint PPT Presentation

Informationsflu - Die Bindung erfolgt gem der Langmuir sche ... Absorption im duodenum (III) Caco-2 Zellen Monolayer Welche Faktoren bestimmen die passive Diffusion ...

Die Bindung erfolgt gem der Langmuir sche ... Absorption im duodenum (III) Caco-2 Zellen Monolayer Welche Faktoren bestimmen die passive Diffusion ...

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Data Mining Approaches in Atomistic Modeling PowerPoint PPT Presentation

Data Mining Approaches in Atomistic Modeling - Ex 1: Intergranular Embrittlement of Fe. Ex 2: Catalytic Activity ... Langmuir-Hinshelwood Rate Equations. Rate = R[EMC,12 fitting 'constants' independent of M] ...

Ex 1: Intergranular Embrittlement of Fe. Ex 2: Catalytic Activity ... Langmuir-Hinshelwood Rate Equations. Rate = R[EMC,12 fitting 'constants' independent of M] ...

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Virtual screening and modelling: must it be atoms PowerPoint PPT Presentation

Virtual screening and modelling: must it be atoms - An approximation that relies on the transferability of properties of atoms and ... Lead to two-center terms inseparable from dispersion/steric repulsion ...

An approximation that relies on the transferability of properties of atoms and ... Lead to two-center terms inseparable from dispersion/steric repulsion ...

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Berechnung von Molek PowerPoint PPT Presentation

Berechnung von Molek - ... (14) Ableitung komplexerer Eigenschaften Quantum QSAR Neuronale Netze (1) Neuronale Netze (2) LogP aus einem neuronalen ... -0.47 -0.36 6-311++G(2d,2p) ...

... (14) Ableitung komplexerer Eigenschaften Quantum QSAR Neuronale Netze (1) Neuronale Netze (2) LogP aus einem neuronalen ... -0.47 -0.36 6-311++G(2d,2p) ...

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Flow of information in a drug discovery pipeline PowerPoint PPT Presentation

Flow of information in a drug discovery pipeline - molecular volume and globularity. 7th lecture. Modern Methods in Drug ... Descriptors such as the globularity are correlated to the molecular weight and ...

molecular volume and globularity. 7th lecture. Modern Methods in Drug ... Descriptors such as the globularity are correlated to the molecular weight and ...

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Modern Methods in Drug Discovery - Modern Methods in Drug Discovery Aims of this course: comprehensive knowledge about all processes in the drug discovery pipeline in particular in silico methods of ...

Modern Methods in Drug Discovery Aims of this course: comprehensive knowledge about all processes in the drug discovery pipeline in particular in silico methods of ...

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Smart Storage for Physical Properties PowerPoint PPT Presentation

Smart Storage for Physical Properties - Smart Storage for Physical Properties. Or. How on Earth do we ... Provenance = Senary relational model? Property Value Error Units Source Method Author Note ...

Smart Storage for Physical Properties. Or. How on Earth do we ... Provenance = Senary relational model? Property Value Error Units Source Method Author Note ...

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DRUG DESIGN (AN OVERVIEW) PowerPoint PPT Presentation

DRUG DESIGN (AN OVERVIEW) - DRUG DESIGN (AN OVERVIEW) APPAJI B MANDHARE, Ph.D. TORRENT RESEARCH CENTRE (Gandhinagar, India) appajimandhare@torrentpharma.com Pharmaceutical R&D A Multi ...

DRUG DESIGN (AN OVERVIEW) APPAJI B MANDHARE, Ph.D. TORRENT RESEARCH CENTRE (Gandhinagar, India) appajimandhare@torrentpharma.com Pharmaceutical R&D A Multi ...

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R. S. Pearlman1, Y. Wu1, K. M. Smith2, and B. B. Masek2 PowerPoint PPT Presentation

R. S. Pearlman1, Y. Wu1, K. M. Smith2, and B. B. Masek2 - 1 Laboratory for the Development of CADD Software, College ... protonating I 'introduces' chirality in II. protonating III 'introduces' opposite chirality in IV ...

1 Laboratory for the Development of CADD Software, College ... protonating I 'introduces' chirality in II. protonating III 'introduces' opposite chirality in IV ...

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Mission and Objectives PowerPoint PPT Presentation

Mission and Objectives - ... (UCR), Columbia University in New York, the Molecular Foundry at Lawrence ... University of British Columbia (UBC), Cardiff University (Wales), University ...

... (UCR), Columbia University in New York, the Molecular Foundry at Lawrence ... University of British Columbia (UBC), Cardiff University (Wales), University ...

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Problems and Opportunities for Machine Learning in Drug Discovery Can you find lessons for Systems B PowerPoint PPT Presentation

Problems and Opportunities for Machine Learning in Drug Discovery Can you find lessons for Systems B - Many data mining methods characterize activity in ways that are meaningless to a ... How do we characterize the electronic 'face' that the molecule presents to ...

Many data mining methods characterize activity in ways that are meaningless to a ... How do we characterize the electronic 'face' that the molecule presents to ...

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Modern Methods in Drug Discovery - Modern Methods in Drug Discovery Aims of this course: comprehensive knowledge about all processes in the drug discovery pipeline in particular in silico methods of ...

Modern Methods in Drug Discovery Aims of this course: comprehensive knowledge about all processes in the drug discovery pipeline in particular in silico methods of ...

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Data Mining Approaches in Atomistic Modeling - Property: Fe ... Physical: s = P(d) (requires thermodynamic models of relevant ... composition, topological, electronic, physical-chemical properties, ...

Property: Fe ... Physical: s = P(d) (requires thermodynamic models of relevant ... composition, topological, electronic, physical-chemical properties, ...

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Diapositive 1 PowerPoint PPT Presentation

Diapositive 1 - actuellement, solution 1) car fichiers de configuration modifiables ... Research Team): 1 des plus utilis actuellement, g n re un conform re de plus faible ...

actuellement, solution 1) car fichiers de configuration modifiables ... Research Team): 1 des plus utilis actuellement, g n re un conform re de plus faible ...

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Connectionist Knowledge Representation and Reasoning (Part I) PowerPoint PPT Presentation

Connectionist Knowledge Representation and Reasoning (Part I) - Title: Intelligent Systems on the World Wide Web OWL Author: Marc Ehrig Last modified by: barbara Created Date: 4/30/2003 10:00:19 AM

Title: Intelligent Systems on the World Wide Web OWL Author: Marc Ehrig Last modified by: barbara Created Date: 4/30/2003 10:00:19 AM

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Neuroinformatics PowerPoint PPT Presentation

Neuroinformatics - meinauto(X) :- left(Y,X),holl ndisch(Y),rot(Y) ... Holographic reduced representation [Plate, 95] circular correlation/convolution ...

meinauto(X) :- left(Y,X),holl ndisch(Y),rot(Y) ... Holographic reduced representation [Plate, 95] circular correlation/convolution ...

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Berechnung von Molek - Berechnung von Molek leigenschaften (1) Prinzipiell lassen sich alle Molek leigenschaften direkt berechnen, die sich aus der Wellenfunktion ableiten lassen, z.B.

Berechnung von Molek leigenschaften (1) Prinzipiell lassen sich alle Molek leigenschaften direkt berechnen, die sich aus der Wellenfunktion ableiten lassen, z.B.

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Tutorial: Neural methods for nonstandard data PowerPoint PPT Presentation

Tutorial: Neural methods for nonstandard data - Neural methods for non-standard data. Barbara Hammer, University of ... diffusion kernel [Kondor/Lafferty, Lafferty/Lebanon, Vert/Kanehisa] expansion via matrix ...

Neural methods for non-standard data. Barbara Hammer, University of ... diffusion kernel [Kondor/Lafferty, Lafferty/Lebanon, Vert/Kanehisa] expansion via matrix ...

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DESIRABILITY OF POPs ACCORDING TO THEIR PowerPoint PPT Presentation

DESIRABILITY OF POPs ACCORDING TO THEIR - ... (Cum Ev = 86.3%) obtained by a principal component analysis for 87 POPs ... P1v = shape among the first component with van der Waals volume weight (W-DIR) ...

... (Cum Ev = 86.3%) obtained by a principal component analysis for 87 POPs ... P1v = shape among the first component with van der Waals volume weight (W-DIR) ...

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Molecular Modeling and Simulation: Emerging Tools for Physical Properties Prediction PowerPoint PPT Presentation

Molecular Modeling and Simulation: Emerging Tools for Physical Properties Prediction - Molecular Modeling and Simulation: Emerging Tools for Physical Properties Prediction ... Part of a general emphasis on molecular processes in chemical engineering ...

Molecular Modeling and Simulation: Emerging Tools for Physical Properties Prediction ... Part of a general emphasis on molecular processes in chemical engineering ...

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Modelling molecules using local surface properties PowerPoint PPT Presentation

Modelling molecules using local surface properties - Allopurinol RGB Surfaces. LIE encoded on Red channel. LEA encoded on Green Channel ... points of allopurinol. 8 maxima. 7 ... critical points - allopurinol ...

Allopurinol RGB Surfaces. LIE encoded on Red channel. LEA encoded on Green Channel ... points of allopurinol. 8 maxima. 7 ... critical points - allopurinol ...

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Modelarea relatiei structura - activitate (SAR) si structura-proprietate PowerPoint PPT Presentation

Modelarea relatiei structura - activitate (SAR) si structura-proprietate - Modelarea rela iei structur - activitate (SAR) i structur -proprietate Importanta si relevanta continutului stiintific Metodologia cercetarii

Modelarea rela iei structur - activitate (SAR) i structur -proprietate Importanta si relevanta continutului stiintific Metodologia cercetarii

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Recursive SelfOrganizing Networks PowerPoint PPT Presentation

Recursive SelfOrganizing Networks - L0(n) = ? nhd(n,nwinner) (a L0(n)) L1(n) = ? nhd(n,nwinner) (R1 L1(n) ... Class assignment to neurons: a posteriori by using the training set. ...

L0(n) = ? nhd(n,nwinner) (a L0(n)) L1(n) = ? nhd(n,nwinner) (R1 L1(n) ... Class assignment to neurons: a posteriori by using the training set. ...

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Tools for exposure scenarios in REACH evaluations 2' PowerPoint PPT Presentation

Tools for exposure scenarios in REACH evaluations 2' - Environmental fate modeling was realized to be central for estimation and ... Example1: TDLKOW output for DNOC: Aow = 3.826 Bow = - 0.439 ...

Environmental fate modeling was realized to be central for estimation and ... Example1: TDLKOW output for DNOC: Aow = 3.826 Bow = - 0.439 ...

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NUMERICAL MODELING IN CHEMISTRY PowerPoint PPT Presentation

NUMERICAL MODELING IN CHEMISTRY - NUMERICAL KINETIC CHEMISTRY (Lorentz J NTSCHI, Elena Maria PICA) ... (Lorentz J NTSCHI, Elena Maria PICA) Concentration gradient in an oscillating reaction ...

NUMERICAL KINETIC CHEMISTRY (Lorentz J NTSCHI, Elena Maria PICA) ... (Lorentz J NTSCHI, Elena Maria PICA) Concentration gradient in an oscillating reaction ...

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- Modelaci n Molecular es la generaci n, visualizaci n, manipulaci n y predicci n de estructuras moleculares real sticas y sus propiedades fisico-qu micas asociadas.

Modelaci n Molecular es la generaci n, visualizaci n, manipulaci n y predicci n de estructuras moleculares real sticas y sus propiedades fisico-qu micas asociadas.

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New developments for recurrent neural systems PowerPoint PPT Presentation

New developments for recurrent neural systems - [Hawkins, Boden, The Applicability of Recurrent Neural Networks for Biological ... [Xu, Hu, Wunsch, Inference of genetic regulatory networks with recurrent neural ...

[Hawkins, Boden, The Applicability of Recurrent Neural Networks for Biological ... [Xu, Hu, Wunsch, Inference of genetic regulatory networks with recurrent neural ...

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Connectionist Knowledge Representation and Reasoning Part I - Recursive data structures. The general idea: recursive distributed representations ... Recursive data structures. The general idea: recursive distributed ...

Recursive data structures. The general idea: recursive distributed representations ... Recursive data structures. The general idea: recursive distributed ...

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Bridging Bioinformatics and Chemoinformatics PowerPoint PPT Presentation

Bridging Bioinformatics and Chemoinformatics - 'While much bioscience is published with the knowledge that machines will be ... Enables the visualization of pre-clinical and clinical high-throughput data in ...

'While much bioscience is published with the knowledge that machines will be ... Enables the visualization of pre-clinical and clinical high-throughput data in ...

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Qspr PowerPoint PPT Presentations