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Computer-assisted lead finding and optimization : current tools for medicinal chemistry
| Computer-assisted lead finding and optimization : current tools for medicinal chemistry |
| Pubbl/distr/stampa | [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 |
| Disciplina | 615/.19 |
| Soggetto topico |
Drugs - Congresses - Structure-activity relationships - Computer simulation
Drugs - Congresses - Computer simulation - Design Computer-aided design - Congresses Pharmaceutical chemistry - Computer simulation - Congresses Drug Design Structure-Activity Relationship Lead Computer-Aided Design Pharmacological Phenomena Drug Discovery Metals, Heavy Computer Graphics Biochemical Phenomena Data Display Computing Methodologies Chemistry, Pharmaceutical Metals Physiological Phenomena Elements Investigative Techniques Chemical Phenomena Pharmacology Information Science Inorganic Chemicals Phenomena and Processes Chemistry Analytical, Diagnostic and Therapeutic Techniques and Equipment Natural Science Disciplines Chemicals and Drugs Biological Science Disciplines Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
| ISBN | 3-906390-40-3 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910144273003321 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer-assisted lead finding and optimization : current tools for medicinal chemistry
| Computer-assisted lead finding and optimization : current tools for medicinal chemistry |
| Pubbl/distr/stampa | [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 |
| Disciplina | 615/.19 |
| Soggetto topico |
Drugs - Congresses - Structure-activity relationships - Computer simulation
Drugs - Congresses - Computer simulation - Design Computer-aided design - Congresses Pharmaceutical chemistry - Computer simulation - Congresses Drug Design Structure-Activity Relationship Lead Computer-Aided Design Pharmacological Phenomena Drug Discovery Metals, Heavy Computer Graphics Biochemical Phenomena Data Display Computing Methodologies Chemistry, Pharmaceutical Metals Physiological Phenomena Elements Investigative Techniques Chemical Phenomena Pharmacology Information Science Inorganic Chemicals Phenomena and Processes Chemistry Analytical, Diagnostic and Therapeutic Techniques and Equipment Natural Science Disciplines Chemicals and Drugs Biological Science Disciplines Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
| ISBN | 3-906390-40-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISA-996202120703316 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Computer-assisted lead finding and optimization : current tools for medicinal chemistry
| Computer-assisted lead finding and optimization : current tools for medicinal chemistry |
| Pubbl/distr/stampa | [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 |
| Disciplina | 615/.19 |
| Soggetto topico |
Drugs - Congresses - Structure-activity relationships - Computer simulation
Drugs - Congresses - Computer simulation - Design Computer-aided design - Congresses Pharmaceutical chemistry - Computer simulation - Congresses Drug Design Structure-Activity Relationship Lead Computer-Aided Design Pharmacological Phenomena Drug Discovery Metals, Heavy Computer Graphics Biochemical Phenomena Data Display Computing Methodologies Chemistry, Pharmaceutical Metals Physiological Phenomena Elements Investigative Techniques Chemical Phenomena Pharmacology Information Science Inorganic Chemicals Phenomena and Processes Chemistry Analytical, Diagnostic and Therapeutic Techniques and Equipment Natural Science Disciplines Chemicals and Drugs Biological Science Disciplines Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
| ISBN | 3-906390-40-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830018703321 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computer-assisted lead finding and optimization : current tools for medicinal chemistry
| Computer-assisted lead finding and optimization : current tools for medicinal chemistry |
| Pubbl/distr/stampa | [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 |
| Disciplina | 615/.19 |
| Soggetto topico |
Drugs - Congresses - Structure-activity relationships - Computer simulation
Drugs - Congresses - Computer simulation - Design Computer-aided design - Congresses Pharmaceutical chemistry - Computer simulation - Congresses Drug Design Structure-Activity Relationship Lead Computer-Aided Design Pharmacological Phenomena Drug Discovery Metals, Heavy Computer Graphics Biochemical Phenomena Data Display Computing Methodologies Chemistry, Pharmaceutical Metals Physiological Phenomena Elements Investigative Techniques Chemical Phenomena Pharmacology Information Science Inorganic Chemicals Phenomena and Processes Chemistry Analytical, Diagnostic and Therapeutic Techniques and Equipment Natural Science Disciplines Chemicals and Drugs Biological Science Disciplines Disciplines and Occupations Pharmacy, Therapeutics, & Pharmacology Health & Biological Sciences |
| ISBN | 3-906390-40-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910841782303321 |
| [Place of publication not identified], : Verlag Helvetica Chimica Acta, 1997 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Drug bioavailability [[electronic resource] ] : estimation of solubility, permeability, absorption and bioavailability
| Drug bioavailability [[electronic resource] ] : estimation of solubility, permeability, absorption and bioavailability |
| Edizione | [2nd, completely rev. ed /] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2009 |
| Descrizione fisica | 1 online resource (653 p.) |
| Disciplina |
615.19
664.06 |
| Altri autori (Persone) |
WaterbeemdHan van de
TestaBernard |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Bioavailability
Pharmaceutical chemistry |
| ISBN |
1-282-30704-5
9786612307041 3-527-62386-8 3-527-62387-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Drug Bioavailability: Estimation of Solubility, Permeability, Absorption and Bioavailability; Contents; List of Contributors; Preface; A Personal Foreword; 1 Introduction: The Why and How of Drug Bioavailability Research; 1.1 Dening Bioavailability; 1.1.1 The Biological Context; 1.1.2 A Pharmacokinetic Overview; 1.1.3 Specic Issues; 1.2 Presentation and Layout of the Book; References; Part One Physicochemical Aspects of Drug Dissolution and Solubility; 2 Aqueous Solubility in Drug Discovery Chemistry, DMPK, and Biological Assays; 2.1 Introduction; 2.1.1 Denition of Aqueous Solubility
2.1.2 Aqueous Solubility in Different Phases of Drug Discovery2.2 Aqueous Solubility in Hit Identication; 2.2.1 Aqueous Solubility from DMSO Solutions; 2.2.1.1 Turbidimetric Methods; 2.2.1.2 UV Absorption Methods; 2.2.1.3 Alternative Detection Methodology; 2.2.1.4 Application of DMSO-Based Solubility Assays; 2.3 Aqueous Solubility in Lead Identication and Lead Optimization; 2.3.1 Dried-Down Solution Methods; 2.3.2 Solubility from Solid; 2.3.3 Thermodynamic Solubility Assays with Solid-State Characterization; 2.3.4 Solubility by Potentiometry 2.3.5 Application of Thermodynamic Solubility Data in LI and LO2.4 Conclusions; References; 3 Gastrointestinal Dissolution and Absorption of Class II Drugs; 3.1 Introduction; 3.2 Drug Absorption and the BCS; 3.3 Class II Drugs; 3.4 GI Physiological Variables Affecting Class II Drug Dissolution; 3.4.1 Bile Salts; 3.4.2 GI pH; 3.4.3 GI Transit; 3.4.4 Drug Particle Size; 3.4.5 Volume Available for Dissolution; 3.5 In Vitro Dissolution Tests for Class II Drugs; 3.5.1 Biorelevant Media; 3.5.2 Dynamic Lipolysis Model; 3.6 BCS-Based FDA Guidelines: Implications for Class II Drugs 3.6.1 Potential of Redening BCS Solubility Class Boundary3.6.2 Biowaiver Extension Potential for Class II Drugs; 3.7 Conclusions; References; 4 In Silico Prediction of Solubility; 4.1 Introduction; 4.2 What Solubility Measures to Model?; 4.3 Is the Data Set Suitable for Modeling?; 4.4 Descriptors and Modeling Methods for Developing Solubility Models; 4.5 Comparing Literature Solubility Models; 4.6 What Is the Inuence of the Domain of Applicability?; 4.7 Can We Tell when Good Predictions Are Made?; 4.8 Conclusions; References Part Two Physicochemical and Biological Studies of Membrane Permeability and Oral Absorption5 Physicochemical Approaches to Drug Absorption; 5.1 Introduction; 5.2 Physicochemical Properties and Pharmacokinetics; 5.2.1 DMPK; 5.2.2 Lipophilicity, Permeability, and Absorption; 5.2.3 Estimation of Volume of Distribution from Physical Chemistry; 5.2.4 Plasma Protein Binding and Physicochemical Properties; 5.3 Dissolution and Solubility; 5.3.1 Calculated Solubility; 5.4 Ionization (pKa); 5.4.1 Calculated pKa; 5.5 Molecular Size and Shape; 5.5.1 Calculated Size Descriptors; 5.6 Hydrogen Bonding 5.6.1 Calculated Hydrogen-Bonding Descriptors |
| Record Nr. | UNINA-9910139907503321 |
| Weinheim, : Wiley-VCH, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Drug bioavailability [[electronic resource] ] : estimation of solubility, permeability, absorption and bioavailability
| Drug bioavailability [[electronic resource] ] : estimation of solubility, permeability, absorption and bioavailability |
| Edizione | [2nd, completely rev. ed /] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2009 |
| Descrizione fisica | 1 online resource (653 p.) |
| Disciplina |
615.19
664.06 |
| Altri autori (Persone) |
WaterbeemdHan van de
TestaBernard |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Bioavailability
Pharmaceutical chemistry |
| ISBN |
1-282-30704-5
9786612307041 3-527-62386-8 3-527-62387-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Drug Bioavailability: Estimation of Solubility, Permeability, Absorption and Bioavailability; Contents; List of Contributors; Preface; A Personal Foreword; 1 Introduction: The Why and How of Drug Bioavailability Research; 1.1 Dening Bioavailability; 1.1.1 The Biological Context; 1.1.2 A Pharmacokinetic Overview; 1.1.3 Specic Issues; 1.2 Presentation and Layout of the Book; References; Part One Physicochemical Aspects of Drug Dissolution and Solubility; 2 Aqueous Solubility in Drug Discovery Chemistry, DMPK, and Biological Assays; 2.1 Introduction; 2.1.1 Denition of Aqueous Solubility
2.1.2 Aqueous Solubility in Different Phases of Drug Discovery2.2 Aqueous Solubility in Hit Identication; 2.2.1 Aqueous Solubility from DMSO Solutions; 2.2.1.1 Turbidimetric Methods; 2.2.1.2 UV Absorption Methods; 2.2.1.3 Alternative Detection Methodology; 2.2.1.4 Application of DMSO-Based Solubility Assays; 2.3 Aqueous Solubility in Lead Identication and Lead Optimization; 2.3.1 Dried-Down Solution Methods; 2.3.2 Solubility from Solid; 2.3.3 Thermodynamic Solubility Assays with Solid-State Characterization; 2.3.4 Solubility by Potentiometry 2.3.5 Application of Thermodynamic Solubility Data in LI and LO2.4 Conclusions; References; 3 Gastrointestinal Dissolution and Absorption of Class II Drugs; 3.1 Introduction; 3.2 Drug Absorption and the BCS; 3.3 Class II Drugs; 3.4 GI Physiological Variables Affecting Class II Drug Dissolution; 3.4.1 Bile Salts; 3.4.2 GI pH; 3.4.3 GI Transit; 3.4.4 Drug Particle Size; 3.4.5 Volume Available for Dissolution; 3.5 In Vitro Dissolution Tests for Class II Drugs; 3.5.1 Biorelevant Media; 3.5.2 Dynamic Lipolysis Model; 3.6 BCS-Based FDA Guidelines: Implications for Class II Drugs 3.6.1 Potential of Redening BCS Solubility Class Boundary3.6.2 Biowaiver Extension Potential for Class II Drugs; 3.7 Conclusions; References; 4 In Silico Prediction of Solubility; 4.1 Introduction; 4.2 What Solubility Measures to Model?; 4.3 Is the Data Set Suitable for Modeling?; 4.4 Descriptors and Modeling Methods for Developing Solubility Models; 4.5 Comparing Literature Solubility Models; 4.6 What Is the Inuence of the Domain of Applicability?; 4.7 Can We Tell when Good Predictions Are Made?; 4.8 Conclusions; References Part Two Physicochemical and Biological Studies of Membrane Permeability and Oral Absorption5 Physicochemical Approaches to Drug Absorption; 5.1 Introduction; 5.2 Physicochemical Properties and Pharmacokinetics; 5.2.1 DMPK; 5.2.2 Lipophilicity, Permeability, and Absorption; 5.2.3 Estimation of Volume of Distribution from Physical Chemistry; 5.2.4 Plasma Protein Binding and Physicochemical Properties; 5.3 Dissolution and Solubility; 5.3.1 Calculated Solubility; 5.4 Ionization (pKa); 5.4.1 Calculated pKa; 5.5 Molecular Size and Shape; 5.5.1 Calculated Size Descriptors; 5.6 Hydrogen Bonding 5.6.1 Calculated Hydrogen-Bonding Descriptors |
| Record Nr. | UNINA-9910830618603321 |
| Weinheim, : Wiley-VCH, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Drug bioavailability : estimation of solubility, permeability, absorption and bioavailability
| Drug bioavailability : estimation of solubility, permeability, absorption and bioavailability |
| Edizione | [2nd, completely rev. ed /] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2009 |
| Descrizione fisica | 1 online resource (653 p.) |
| Disciplina |
615.19
664.06 |
| Altri autori (Persone) |
WaterbeemdHan van de
TestaBernard |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drugs - Bioavailability
Pharmaceutical chemistry |
| ISBN |
1-282-30704-5
9786612307041 3-527-62386-8 3-527-62387-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Drug Bioavailability: Estimation of Solubility, Permeability, Absorption and Bioavailability; Contents; List of Contributors; Preface; A Personal Foreword; 1 Introduction: The Why and How of Drug Bioavailability Research; 1.1 Dening Bioavailability; 1.1.1 The Biological Context; 1.1.2 A Pharmacokinetic Overview; 1.1.3 Specic Issues; 1.2 Presentation and Layout of the Book; References; Part One Physicochemical Aspects of Drug Dissolution and Solubility; 2 Aqueous Solubility in Drug Discovery Chemistry, DMPK, and Biological Assays; 2.1 Introduction; 2.1.1 Denition of Aqueous Solubility
2.1.2 Aqueous Solubility in Different Phases of Drug Discovery2.2 Aqueous Solubility in Hit Identication; 2.2.1 Aqueous Solubility from DMSO Solutions; 2.2.1.1 Turbidimetric Methods; 2.2.1.2 UV Absorption Methods; 2.2.1.3 Alternative Detection Methodology; 2.2.1.4 Application of DMSO-Based Solubility Assays; 2.3 Aqueous Solubility in Lead Identication and Lead Optimization; 2.3.1 Dried-Down Solution Methods; 2.3.2 Solubility from Solid; 2.3.3 Thermodynamic Solubility Assays with Solid-State Characterization; 2.3.4 Solubility by Potentiometry 2.3.5 Application of Thermodynamic Solubility Data in LI and LO2.4 Conclusions; References; 3 Gastrointestinal Dissolution and Absorption of Class II Drugs; 3.1 Introduction; 3.2 Drug Absorption and the BCS; 3.3 Class II Drugs; 3.4 GI Physiological Variables Affecting Class II Drug Dissolution; 3.4.1 Bile Salts; 3.4.2 GI pH; 3.4.3 GI Transit; 3.4.4 Drug Particle Size; 3.4.5 Volume Available for Dissolution; 3.5 In Vitro Dissolution Tests for Class II Drugs; 3.5.1 Biorelevant Media; 3.5.2 Dynamic Lipolysis Model; 3.6 BCS-Based FDA Guidelines: Implications for Class II Drugs 3.6.1 Potential of Redening BCS Solubility Class Boundary3.6.2 Biowaiver Extension Potential for Class II Drugs; 3.7 Conclusions; References; 4 In Silico Prediction of Solubility; 4.1 Introduction; 4.2 What Solubility Measures to Model?; 4.3 Is the Data Set Suitable for Modeling?; 4.4 Descriptors and Modeling Methods for Developing Solubility Models; 4.5 Comparing Literature Solubility Models; 4.6 What Is the Inuence of the Domain of Applicability?; 4.7 Can We Tell when Good Predictions Are Made?; 4.8 Conclusions; References Part Two Physicochemical and Biological Studies of Membrane Permeability and Oral Absorption5 Physicochemical Approaches to Drug Absorption; 5.1 Introduction; 5.2 Physicochemical Properties and Pharmacokinetics; 5.2.1 DMPK; 5.2.2 Lipophilicity, Permeability, and Absorption; 5.2.3 Estimation of Volume of Distribution from Physical Chemistry; 5.2.4 Plasma Protein Binding and Physicochemical Properties; 5.3 Dissolution and Solubility; 5.3.1 Calculated Solubility; 5.4 Ionization (pKa); 5.4.1 Calculated pKa; 5.5 Molecular Size and Shape; 5.5.1 Calculated Size Descriptors; 5.6 Hydrogen Bonding 5.6.1 Calculated Hydrogen-Bonding Descriptors |
| Record Nr. | UNINA-9910841016103321 |
| Weinheim, : Wiley-VCH, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Lipophilicity in drug action and toxicology [[electronic resource] /] / edited by Vladimir Pliška, Bernard Testa, and Han van de Waterbeemd
| Lipophilicity in drug action and toxicology [[electronic resource] /] / edited by Vladimir Pliška, Bernard Testa, and Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim ; ; New York, : VCH, c1996 |
| Descrizione fisica | 1 online resource (466 p.) |
| Disciplina |
615.7
615/.19 |
| Altri autori (Persone) |
PliškaVladimir
TestaBernard WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drug lipophilicity
Toxicology |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-84266-4
9786611842666 3-527-61499-0 3-527-61498-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Lipophilicity in Drug Action and Toxicology; Preface; A Personal Foreword; List of Contributors; Contents; 1 Lipophilicity : The Empirical Tool and the Fundamental Objective . An Introduction; 1.1 Setting the Scene; 1.2 Biological Aspects; 1.3 The Molecule in the Background; 1.4 Some Pragmatic Aspects; 1.4.1 Definitions and Symbols; 1.4.2 Experimental Techniques; 1.4.3 Computational Procedures; 1.5 Objectives of the Book; References; 2 Lipophilicity: A History; 2.1 Introduction; 2.2 Measurement of Lipophilicity; 2.3 Calculation of Lipophilicity; 2.3.1 Substitution Method
2.3.2 Fragment Additivity Method2.3.3 Fragmentation into Atoms; 2.3.4 Molecular Orbital Calculations; 2.3.5 Calculations Based on Surface Area; 2.4 The Nature of Lipophilicity; 2.4.1 Relation to Other Molecular Properties; 2.4.2 Thermodynamics of Partitioning; 2.4.2.1 Phase Transfer; 2.4.2.2 The Aqueous Phase and the "Hydrophobic Bond"; 2.5 Lipophilicity and Biological Activity; References; 3 Thermodynamics of van der Waals and Hydrophobic Interactions; 3.1 Introduction; 3.2 Outline of Thermodynamics and Auxiliary Disciplines; 3.3 Intermolecular Interactions of the van der Waals Type 3.3.1 The Physical Nature of van der Waals Interactions3.3.2 Classification of van der Waals Clusters; 3.3.3 Calculation of the Interaction Energy; 3.3.3.1 Nonempirical ab initio Variational Method; 3.3.3.2 Density Functional Theory; 3.3.3.3 Semiempirical Methods; 3.3.3.4 Empirical Procedures; 3.3.4 How to Obtain a Consistent Set of Various Calculated Properties for van der Waals Clusters; 3.3.4.1 Potential Energy Surface (P . E . S.); 3.3.4.2 Stabilization Energy; 3.3.4.3 Empirical Potential; 3.3.4.4 Vibration Frequencies; 3.3.4.5 Computer Experiments 3.4 Processes Involving Hydrophobic Effects3.5 Specific Illustrations; 3.5.1 Ab initio Evaluation of a Consistent Set of Various Properties of the Benzene ... Arn Cluster; 3.5.1.1 Potential Energy Surface; 3.5.1.2 More Accurate Calculations for the Global Minimum; 3.5.1.3 Preparation of the Empirical Potential; 3.5.1.4 Vibrational Frequencies; 3.5.1.5 Molecular Dynamics Simulations; 3.5.2 Monte Carlo Free Energy Perturbation Calculation : Solvation Free Energy of Methanol and Ethane; References; Appendices; 4 Intramolecular Interactions Encoded in Lipophilicity : Their Nature and Significance 4.1. Introduction : The Concept of Molecular Structure4.1.1 The Elementary and Geometric Levels of Description; 4.1.2 The Stereoelectronic Levels of Description; 4.1.3 Social Molecules; 4.2 Intermolecular Forces Encoded in Lipophilicity; 4.2.1 Recognition Forces in Molecular Pharmacology and Biology; 4.2.2 Factorization of Molecular Lipophilicity; 4.2.3 Polar Interactions Encoded in Lipophilicity; 4.2.4 Nonpolar Interactions Encoded in Lipophilicity; 4.2.5 Recognition Forces Encoded in Lipophilicity; 4.3 Intramolecular Interactions Affecting Lipophilicity; 4.3.1 Electronic Conjugations 4.3.1.1 In Aromatic Systems |
| Record Nr. | UNINA-9910144116703321 |
| Weinheim ; ; New York, : VCH, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Lipophilicity in drug action and toxicology [[electronic resource] /] / edited by Vladimir Pliška, Bernard Testa, and Han van de Waterbeemd
| Lipophilicity in drug action and toxicology [[electronic resource] /] / edited by Vladimir Pliška, Bernard Testa, and Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim ; ; New York, : VCH, c1996 |
| Descrizione fisica | 1 online resource (466 p.) |
| Disciplina |
615.7
615/.19 |
| Altri autori (Persone) |
PliškaVladimir
TestaBernard WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drug lipophilicity
Toxicology |
| ISBN |
1-281-84266-4
9786611842666 3-527-61499-0 3-527-61498-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Lipophilicity in Drug Action and Toxicology; Preface; A Personal Foreword; List of Contributors; Contents; 1 Lipophilicity : The Empirical Tool and the Fundamental Objective . An Introduction; 1.1 Setting the Scene; 1.2 Biological Aspects; 1.3 The Molecule in the Background; 1.4 Some Pragmatic Aspects; 1.4.1 Definitions and Symbols; 1.4.2 Experimental Techniques; 1.4.3 Computational Procedures; 1.5 Objectives of the Book; References; 2 Lipophilicity: A History; 2.1 Introduction; 2.2 Measurement of Lipophilicity; 2.3 Calculation of Lipophilicity; 2.3.1 Substitution Method
2.3.2 Fragment Additivity Method2.3.3 Fragmentation into Atoms; 2.3.4 Molecular Orbital Calculations; 2.3.5 Calculations Based on Surface Area; 2.4 The Nature of Lipophilicity; 2.4.1 Relation to Other Molecular Properties; 2.4.2 Thermodynamics of Partitioning; 2.4.2.1 Phase Transfer; 2.4.2.2 The Aqueous Phase and the "Hydrophobic Bond"; 2.5 Lipophilicity and Biological Activity; References; 3 Thermodynamics of van der Waals and Hydrophobic Interactions; 3.1 Introduction; 3.2 Outline of Thermodynamics and Auxiliary Disciplines; 3.3 Intermolecular Interactions of the van der Waals Type 3.3.1 The Physical Nature of van der Waals Interactions3.3.2 Classification of van der Waals Clusters; 3.3.3 Calculation of the Interaction Energy; 3.3.3.1 Nonempirical ab initio Variational Method; 3.3.3.2 Density Functional Theory; 3.3.3.3 Semiempirical Methods; 3.3.3.4 Empirical Procedures; 3.3.4 How to Obtain a Consistent Set of Various Calculated Properties for van der Waals Clusters; 3.3.4.1 Potential Energy Surface (P . E . S.); 3.3.4.2 Stabilization Energy; 3.3.4.3 Empirical Potential; 3.3.4.4 Vibration Frequencies; 3.3.4.5 Computer Experiments 3.4 Processes Involving Hydrophobic Effects3.5 Specific Illustrations; 3.5.1 Ab initio Evaluation of a Consistent Set of Various Properties of the Benzene ... Arn Cluster; 3.5.1.1 Potential Energy Surface; 3.5.1.2 More Accurate Calculations for the Global Minimum; 3.5.1.3 Preparation of the Empirical Potential; 3.5.1.4 Vibrational Frequencies; 3.5.1.5 Molecular Dynamics Simulations; 3.5.2 Monte Carlo Free Energy Perturbation Calculation : Solvation Free Energy of Methanol and Ethane; References; Appendices; 4 Intramolecular Interactions Encoded in Lipophilicity : Their Nature and Significance 4.1. Introduction : The Concept of Molecular Structure4.1.1 The Elementary and Geometric Levels of Description; 4.1.2 The Stereoelectronic Levels of Description; 4.1.3 Social Molecules; 4.2 Intermolecular Forces Encoded in Lipophilicity; 4.2.1 Recognition Forces in Molecular Pharmacology and Biology; 4.2.2 Factorization of Molecular Lipophilicity; 4.2.3 Polar Interactions Encoded in Lipophilicity; 4.2.4 Nonpolar Interactions Encoded in Lipophilicity; 4.2.5 Recognition Forces Encoded in Lipophilicity; 4.3 Intramolecular Interactions Affecting Lipophilicity; 4.3.1 Electronic Conjugations 4.3.1.1 In Aromatic Systems |
| Record Nr. | UNISA-996205854103316 |
| Weinheim ; ; New York, : VCH, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Lipophilicity in drug action and toxicology [[electronic resource] /] / edited by Vladimir Pliška, Bernard Testa, and Han van de Waterbeemd
| Lipophilicity in drug action and toxicology [[electronic resource] /] / edited by Vladimir Pliška, Bernard Testa, and Han van de Waterbeemd |
| Pubbl/distr/stampa | Weinheim ; ; New York, : VCH, c1996 |
| Descrizione fisica | 1 online resource (466 p.) |
| Disciplina |
615.7
615/.19 |
| Altri autori (Persone) |
PliškaVladimir
TestaBernard WaterbeemdHan van de |
| Collana | Methods and principles in medicinal chemistry |
| Soggetto topico |
Drug lipophilicity
Toxicology |
| ISBN |
1-281-84266-4
9786611842666 3-527-61499-0 3-527-61498-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Lipophilicity in Drug Action and Toxicology; Preface; A Personal Foreword; List of Contributors; Contents; 1 Lipophilicity : The Empirical Tool and the Fundamental Objective . An Introduction; 1.1 Setting the Scene; 1.2 Biological Aspects; 1.3 The Molecule in the Background; 1.4 Some Pragmatic Aspects; 1.4.1 Definitions and Symbols; 1.4.2 Experimental Techniques; 1.4.3 Computational Procedures; 1.5 Objectives of the Book; References; 2 Lipophilicity: A History; 2.1 Introduction; 2.2 Measurement of Lipophilicity; 2.3 Calculation of Lipophilicity; 2.3.1 Substitution Method
2.3.2 Fragment Additivity Method2.3.3 Fragmentation into Atoms; 2.3.4 Molecular Orbital Calculations; 2.3.5 Calculations Based on Surface Area; 2.4 The Nature of Lipophilicity; 2.4.1 Relation to Other Molecular Properties; 2.4.2 Thermodynamics of Partitioning; 2.4.2.1 Phase Transfer; 2.4.2.2 The Aqueous Phase and the "Hydrophobic Bond"; 2.5 Lipophilicity and Biological Activity; References; 3 Thermodynamics of van der Waals and Hydrophobic Interactions; 3.1 Introduction; 3.2 Outline of Thermodynamics and Auxiliary Disciplines; 3.3 Intermolecular Interactions of the van der Waals Type 3.3.1 The Physical Nature of van der Waals Interactions3.3.2 Classification of van der Waals Clusters; 3.3.3 Calculation of the Interaction Energy; 3.3.3.1 Nonempirical ab initio Variational Method; 3.3.3.2 Density Functional Theory; 3.3.3.3 Semiempirical Methods; 3.3.3.4 Empirical Procedures; 3.3.4 How to Obtain a Consistent Set of Various Calculated Properties for van der Waals Clusters; 3.3.4.1 Potential Energy Surface (P . E . S.); 3.3.4.2 Stabilization Energy; 3.3.4.3 Empirical Potential; 3.3.4.4 Vibration Frequencies; 3.3.4.5 Computer Experiments 3.4 Processes Involving Hydrophobic Effects3.5 Specific Illustrations; 3.5.1 Ab initio Evaluation of a Consistent Set of Various Properties of the Benzene ... Arn Cluster; 3.5.1.1 Potential Energy Surface; 3.5.1.2 More Accurate Calculations for the Global Minimum; 3.5.1.3 Preparation of the Empirical Potential; 3.5.1.4 Vibrational Frequencies; 3.5.1.5 Molecular Dynamics Simulations; 3.5.2 Monte Carlo Free Energy Perturbation Calculation : Solvation Free Energy of Methanol and Ethane; References; Appendices; 4 Intramolecular Interactions Encoded in Lipophilicity : Their Nature and Significance 4.1. Introduction : The Concept of Molecular Structure4.1.1 The Elementary and Geometric Levels of Description; 4.1.2 The Stereoelectronic Levels of Description; 4.1.3 Social Molecules; 4.2 Intermolecular Forces Encoded in Lipophilicity; 4.2.1 Recognition Forces in Molecular Pharmacology and Biology; 4.2.2 Factorization of Molecular Lipophilicity; 4.2.3 Polar Interactions Encoded in Lipophilicity; 4.2.4 Nonpolar Interactions Encoded in Lipophilicity; 4.2.5 Recognition Forces Encoded in Lipophilicity; 4.3 Intramolecular Interactions Affecting Lipophilicity; 4.3.1 Electronic Conjugations 4.3.1.1 In Aromatic Systems |
| Record Nr. | UNINA-9910830132603321 |
| Weinheim ; ; New York, : VCH, c1996 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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