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Quantitative Structure-Activity Relationships (QSAR) Comparative Molecular Field Analysis (CoMFA) PowerPoint PPT Presentation

Quantitative Structure-Activity Relationships (QSAR) Comparative Molecular Field Analysis (CoMFA) - ... cmbi ISIS/Draw Sketch Microsoft Graph 2000 Chart Quantitative Structure-Activity ... to Property From Structure to Property QSAR: Which Relationship?

... cmbi ISIS/Draw Sketch Microsoft Graph 2000 Chart Quantitative Structure-Activity ... to Property From Structure to Property QSAR: Which Relationship?

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Quantitative StructureActivity Relationships QSAR Comparative Molecular Field Analysis CoMFA - Electrostatic Potential Contour Lines. CoMFA Model Derivation. Van der Waals field ... 3D Contour Map for Electronegativity. CoMFA Pros and Cons ...

Electrostatic Potential Contour Lines. CoMFA Model Derivation. Van der Waals field ... 3D Contour Map for Electronegativity. CoMFA Pros and Cons ...

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Virtual Screening with Topomer CoMFA PowerPoint PPT Presentation

Virtual Screening with Topomer CoMFA - ... define and claim island 'Lead Hopping' = find another island ' ... Lipha (seven lead hop trials, five successes) LeadQuest screening (partially disclosable) ...

... define and claim island 'Lead Hopping' = find another island ' ... Lipha (seven lead hop trials, five successes) LeadQuest screening (partially disclosable) ...

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CoMFA Study of Piperidine Analogues of Cocaine at the Dopamine Transporter: Exploring the Binding Mo PowerPoint PPT Presentation

CoMFA Study of Piperidine Analogues of Cocaine at the Dopamine Transporter: Exploring the Binding Mo - CoMFA Study of Piperidine Analogues of Cocaine at the Dopamine Transporter: ... of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of ...

CoMFA Study of Piperidine Analogues of Cocaine at the Dopamine Transporter: ... of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, University of ...

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Bioinformatics IV Quantitative Structure-Activity Relationships (QSAR) and Comparative Molecular Field Analysis (CoMFA) PowerPoint PPT Presentation

Bioinformatics IV Quantitative Structure-Activity Relationships (QSAR) and Comparative Molecular Field Analysis (CoMFA) - Bioinformatics IV Quantitative Structure-Activity Relationships (QSAR) and Comparative Molecular Field Analysis (CoMFA) Martin Ott Outline QSAR: The Setting From ...

Bioinformatics IV Quantitative Structure-Activity Relationships (QSAR) and Comparative Molecular Field Analysis (CoMFA) Martin Ott Outline QSAR: The Setting From ...

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???????????,?20??80?????????????????(Computer-Aided Molecular Modeling),??????,????????????????????????????????? PowerPoint PPT Presentation

???????????,?20??80?????????????????(Computer-Aided Molecular Modeling),??????,????????????????????????????????? - ... (Conformational Molecular Field Analysis Comfa) 3-D (3-D Quantitative Structure-Activity Relationships 3-DQSAR) ...

... (Conformational Molecular Field Analysis Comfa) 3-D (3-D Quantitative Structure-Activity Relationships 3-DQSAR) ...

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Folie 1 - Field. Analysis. Ligand-based Design: 3D-QSAR CoMFA. Molecular Conceptor ... ww.kubinyi.de. Types and Features of Combinatorial Libraries. Virtual Screening: ...

Field. Analysis. Ligand-based Design: 3D-QSAR CoMFA. Molecular Conceptor ... ww.kubinyi.de. Types and Features of Combinatorial Libraries. Virtual Screening: ...

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Bioinformatics IV Quantitative StructureActivity Relationships QSAR and Comparative Molecular Field PowerPoint PPT Presentation

Bioinformatics IV Quantitative StructureActivity Relationships QSAR and Comparative Molecular Field - MR = molar refractivity (polarizability) parameter; p = hydrophobicity parameter; ... properties, e.g. polarisability, hydrophobicity (logP), water-solubility ...

MR = molar refractivity (polarizability) parameter; p = hydrophobicity parameter; ... properties, e.g. polarisability, hydrophobicity (logP), water-solubility ...

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Quantative StructureActivity Relationships PowerPoint PPT Presentation

Quantative StructureActivity Relationships - The number of compounds required for synthesis in order to place 10 ... size, shape, polarity, and hydrophobicity of molecules, and the balance between them. ...

The number of compounds required for synthesis in order to place 10 ... size, shape, polarity, and hydrophobicity of molecules, and the balance between them. ...

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Hierarchic%20Informational%20Technology%20for%20Effective%20Molecular%20Design%20of%20Drug%20Agents PowerPoint PPT Presentation

Hierarchic%20Informational%20Technology%20for%20Effective%20Molecular%20Design%20of%20Drug%20Agents - HQSAR - Holographic QSAR (Tripos, USA) EVA - Eigenvalue Analysis (Tripos, USA) ... HQSAR - Holographic QSAR. Cerius2 - QSAR software ...

HQSAR - Holographic QSAR (Tripos, USA) EVA - Eigenvalue Analysis (Tripos, USA) ... HQSAR - Holographic QSAR. Cerius2 - QSAR software ...

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Kein Folientitel PowerPoint PPT Presentation

Kein Folientitel - Dr. Hans Briem Introduction to Drug Discovery - Lecture Summer Semester 2001 ... An alternative way of deriving QSAR models ... QuaSAR (Vedani et al.) 3D QSAR ...

Dr. Hans Briem Introduction to Drug Discovery - Lecture Summer Semester 2001 ... An alternative way of deriving QSAR models ... QuaSAR (Vedani et al.) 3D QSAR ...

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Kein Folientitel - (Quantitative Structure Activity Relationships) ... potential, , steric fields, hydrophobicity, solvent accessible surface area etc. ...

(Quantitative Structure Activity Relationships) ... potential, , steric fields, hydrophobicity, solvent accessible surface area etc. ...

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High Performance Computing and Visualisation for Molecular Biology PowerPoint PPT Presentation

High Performance Computing and Visualisation for Molecular Biology - Computational Vaccinology Darren R Flower http://www.jenner.ac.uk/res-bio.htm darren.flower@jenner.ac.uk

Computational Vaccinology Darren R Flower http://www.jenner.ac.uk/res-bio.htm darren.flower@jenner.ac.uk

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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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Folie 1 - Serendipity - Penicillin. Molecular Conceptor. Serendipity - Aspirin. Molecular Conceptor. Strateg es in Drug Design. www.kubinyi.de ...

Serendipity - Penicillin. Molecular Conceptor. Serendipity - Aspirin. Molecular Conceptor. Strateg es in Drug Design. www.kubinyi.de ...

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More QSAR - QSAR equations form a quantitative connection between chemical ... Bryce Canyon National Park, Utah. 6th lecture. Modern Methods in Drug Discovery WS09/10 ...

QSAR equations form a quantitative connection between chemical ... Bryce Canyon National Park, Utah. 6th lecture. Modern Methods in Drug Discovery WS09/10 ...

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Lead hopping and focused library design applied to the synthesis of activators of the nitric oxide s PowerPoint PPT Presentation

Lead hopping and focused library design applied to the synthesis of activators of the nitric oxide s - Lead hopping and focused library design applied to the synthesis of ... 5HT1B 5HT1D Agonism (5HT is 1.0) 6.95 7.80 0.09. 4991. Went through phase 2 development ...

Lead hopping and focused library design applied to the synthesis of ... 5HT1B 5HT1D Agonism (5HT is 1.0) 6.95 7.80 0.09. 4991. Went through phase 2 development ...

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Chapter 4. ???????(SAR) PowerPoint PPT Presentation

Chapter 4. ???????(SAR) - Chapter 4. SAR) Structure-Activity Relationships Targets) II. III. - ...

Chapter 4. SAR) Structure-Activity Relationships Targets) II. III. - ...

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AFMoC Enhances Predictivity of 3D QSAR: A Case Study with DOXPreductoisomerase PowerPoint PPT Presentation

AFMoC Enhances Predictivity of 3D QSAR: A Case Study with DOXPreductoisomerase - Adaptation of fields for Molecular Comparison (AFMoC) ... Active conformations and molecular alignments are determined with protein-ligand ...

Adaptation of fields for Molecular Comparison (AFMoC) ... Active conformations and molecular alignments are determined with protein-ligand ...

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Targeting Drug-like properties in Chemical Libraries PowerPoint PPT Presentation

Targeting Drug-like properties in Chemical Libraries - ... crop care products Methodology applicable to design of new materials and nanomachines using different fitness functions Overview of Project Steps ...

... crop care products Methodology applicable to design of new materials and nanomachines using different fitness functions Overview of Project Steps ...

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Dr' Mine Yarim September' 2002 PowerPoint PPT Presentation

Dr' Mine Yarim September' 2002 - Organic anion transporting polypeptides (Oatps/OATPs) Organic cation transporters (OCTs) Organic anion ... 8.8 Madin-Darby Canine Kidney [4] Glycocholate ...

Organic anion transporting polypeptides (Oatps/OATPs) Organic cation transporters (OCTs) Organic anion ... 8.8 Madin-Darby Canine Kidney [4] Glycocholate ...

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Targeting Drug-like properties in Chemical Libraries - Targeting Drug-like properties in Chemical Libraries ... Chemical space is vast ( 1080 possibilities) Method must explore drug-like chemical space and identify ...

Targeting Drug-like properties in Chemical Libraries ... Chemical space is vast ( 1080 possibilities) Method must explore drug-like chemical space and identify ...

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Quantitative Structure Activity Relationships QSAR PowerPoint PPT Presentation

Quantitative Structure Activity Relationships QSAR - ... electronic characteristics and the hydrophobicity of a set of ... P is a measure of the drug's hydrophobicity, which was selected as a measure of ...

... electronic characteristics and the hydrophobicity of a set of ... P is a measure of the drug's hydrophobicity, which was selected as a measure of ...

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Patrick - Patrick An Introduction to Medicinal Chemistry 3/e Chapter 13 QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) 10. Free-Wilson Approach The biological activity of ...

Patrick An Introduction to Medicinal Chemistry 3/e Chapter 13 QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) 10. Free-Wilson Approach The biological activity of ...

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Pharmacology 400 PowerPoint PPT Presentation

Pharmacology 400 - Replacement of an intracellular loop of the b2-adrenergic receptor with ... Structure of the human b2-adrenergic receptor (blue) embedded in a lipid ...

Replacement of an intracellular loop of the b2-adrenergic receptor with ... Structure of the human b2-adrenergic receptor (blue) embedded in a lipid ...

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An Introduction to Molecular Orbital Theory PowerPoint PPT Presentation

An Introduction to Molecular Orbital Theory - Title: Semi-empirical Molecular Orbital Theory Last modified by: martinn Created Date: 2/10/1997 4:34:26 PM Document presentation format: On-screen Show

Title: Semi-empirical Molecular Orbital Theory Last modified by: martinn Created Date: 2/10/1997 4:34:26 PM Document presentation format: On-screen Show

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Quantitative Structure-Activity Relationships (QSAR) - Ferguson. Applications of QSAR (Hansch Analysis) 1) Classification ... Craig plot of hydrophobicity versus smeta. Craig plot of hydrophobicity versus the Taft ...

Ferguson. Applications of QSAR (Hansch Analysis) 1) Classification ... Craig plot of hydrophobicity versus smeta. Craig plot of hydrophobicity versus the Taft ...

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Protein Mutational Analysis Using Statistical Geometry Methods PowerPoint PPT Presentation

Protein Mutational Analysis Using Statistical Geometry Methods - formed by linearly linking amino acid residues (aa's are the building blocks of proteins) ... Dayhoff (similar wrt structure or function) (A,S,T,G,P),(V,L,I,M) ...

formed by linearly linking amino acid residues (aa's are the building blocks of proteins) ... Dayhoff (similar wrt structure or function) (A,S,T,G,P),(V,L,I,M) ...

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Overview of EPA PowerPoint PPT Presentation

Overview of EPA - 2500 'inerts' in 20,500 products. 75,500 industrial chemicals on the TSCA inventory ... nutritional supplements. Framework. Initial Sorting. Priority Setting ...

2500 'inerts' in 20,500 products. 75,500 industrial chemicals on the TSCA inventory ... nutritional supplements. Framework. Initial Sorting. Priority Setting ...

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EUROPEAN FOOT AND ANKLE SOCIETY - EUROPEAN FOOT AND ANKLE SOCIETY

EUROPEAN FOOT AND ANKLE SOCIETY

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Drug Design: Discovery, Development and Delivery PowerPoint PPT Presentation

Drug Design: Discovery, Development and Delivery - ... Virtual screening is a computational ... and different quantitative structure-activity relationships ... Efficacy ADME Toxicology Safety ...

... Virtual screening is a computational ... and different quantitative structure-activity relationships ... Efficacy ADME Toxicology Safety ...

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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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More QSAR - Scientific proof that babies are delivered by storks. According data can be found at /home/stud/mihu004/qsar/storks.spc. 6th lecture ...

Scientific proof that babies are delivered by storks. According data can be found at /home/stud/mihu004/qsar/storks.spc. 6th lecture ...

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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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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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An Introduction to Molecular Orbital Theory - Ab initio molecular orbital methods...much more demanding computationally, ... As we will see, ab initio and DFT calculations generally give better results ...

Ab initio molecular orbital methods...much more demanding computationally, ... As we will see, ab initio and DFT calculations generally give better results ...

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Introduo Modelagem Molecular PowerPoint PPT Presentation

Introduo Modelagem Molecular - Belo Horizonte, Brasil. Chemoinformatics and Medicinal Chemistry Group ... A force field describing the force acting on each of the molecules. Thermodynamical ...

Belo Horizonte, Brasil. Chemoinformatics and Medicinal Chemistry Group ... A force field describing the force acting on each of the molecules. Thermodynamical ...

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Thai National Grid Project - Thai National Grid Project

Thai National Grid Project

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DESIGN OF A NOVEL ANXIOLYTIC AND ANTIDEPRESSANT AGENT PowerPoint PPT Presentation

DESIGN OF A NOVEL ANXIOLYTIC AND ANTIDEPRESSANT AGENT - Rigidification limits number of possible conformations ... Structures overlaid using urea group ... Increases torsion angle between the pyridine rings ...

Rigidification limits number of possible conformations ... Structures overlaid using urea group ... Increases torsion angle between the pyridine rings ...

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North Dakota IDeA Networks of Biomedical Research Excellence PowerPoint PPT Presentation

North Dakota IDeA Networks of Biomedical Research Excellence - National Center for Education Statistics IPEDS: Degrees conferred, 2001- 2002 academic year ... Associate's degrees conferred, 2001- 2002 academic year. Liberal ...

National Center for Education Statistics IPEDS: Degrees conferred, 2001- 2002 academic year ... Associate's degrees conferred, 2001- 2002 academic year. Liberal ...

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An Introduction to Molecular Orbital Theory - Molecular Orbital Theory Levels of Calculation Classical (Molecular) Mechanics (previous 2 lectures) quick, simple; accuracy depends on parameterization; no ...

Molecular Orbital Theory Levels of Calculation Classical (Molecular) Mechanics (previous 2 lectures) quick, simple; accuracy depends on parameterization; no ...

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Outline - Synergies: Clever Algorithms and Domain Knowledge. Mining Molecular Fragments ... Based on Market Basket Analysis (Eclat Algorithm) ...

Synergies: Clever Algorithms and Domain Knowledge. Mining Molecular Fragments ... Based on Market Basket Analysis (Eclat Algorithm) ...

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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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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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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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Chemical Similarity An overview PowerPoint PPT Presentation

exploiting the similarity concept is a sign of immature science (Quine) ... carcinogenesis; Mnt, in vivo induction of micronuclei; Sal, Salmonella ...

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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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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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The Basic Technology Research Programme PowerPoint PPT Presentation

The Basic Technology Research Programme - Funding for research to create a new technology. Change the way we do science ... Letchworth, 16th March 2004. Main Areas. Molecular Surfaces and Property Calculation ...

Funding for research to create a new technology. Change the way we do science ... Letchworth, 16th March 2004. Main Areas. Molecular Surfaces and Property Calculation ...

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Diapositiva 1 PowerPoint PPT Presentation

Diapositiva 1 - ... 1996-March 2003: University Degree in Pharmaceutical Chemistry and Tecnology, ... 'Development of a pharmacophore model of selective dopamine D1-antagonists' ...

... 1996-March 2003: University Degree in Pharmaceutical Chemistry and Tecnology, ... 'Development of a pharmacophore model of selective dopamine D1-antagonists' ...

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