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Molecular descriptors for chemoinformatics [[electronic resource] /] / Roberto Todeschini and Viviana Consonni
Molecular descriptors for chemoinformatics [[electronic resource] /] / Roberto Todeschini and Viviana Consonni
Autore Todeschini Roberto
Edizione [2nd ed., rev. and enl.]
Pubbl/distr/stampa Weinheim, : Wiley-VCH
Descrizione fisica 1 online resource (1264 p.)
Disciplina 615.19
Altri autori (Persone) ConsonniViviana
Collana Methods and principles in medicinal chemistry
Soggetto topico Cheminformatics
Drugs - Design
Molecular pharmacology
ISBN 1-282-38002-8
9786612380020
3-527-62876-2
3-527-62877-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Molecular Descriptors for Chemoinformatics; Volume I; Dedication; Contents; The Authors; Acknowledgments; Preface; A Personal Foreword; Introduction; Historical Perspective; QSAR/QSPR Modeling; How to Learn From This Book; User's Guide; Notations and Symbols; Alphabetical Listing; A; B; C; D; E; F; G; H; I; J; K; L; M; N; O; P; Q; R; S; T; U; V; W; X; Y; Z; Greek Alphabet Entries; Numerical Entries; Volume 2; Bibliography; Appendix A: Greek alphabets; Appendix B: Acronyms; Appendix C: Molecular structures
Record Nr. UNINA-9910830627503321
Todeschini Roberto  
Weinheim, : Wiley-VCH
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Molecular drug properties [[electronic resource] ] : measurement and prediction / / edited by Raimund Mannhold
Molecular drug properties [[electronic resource] ] : measurement and prediction / / edited by Raimund Mannhold
Pubbl/distr/stampa Weinheim, : Wiley-VCH, c2008
Descrizione fisica 1 online resource (503 p.)
Disciplina 615.7
Altri autori (Persone) MannholdRaimund <1948->
Collana Methods and principles in medicinal chemistry
Soggetto topico Drug development
Drugs - Design
Soggetto genere / forma Electronic books.
ISBN 1-282-01059-X
9786612010590
3-527-62128-8
3-527-62129-6
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Molecular Drug Properties; Contents; List of Contributors; Preface; A Personal Foreword; Part I Introduction; 1 A Fresh Look at Molecular Structure and Properties; 1.1 Introduction; 1.2 Core Features: The Molecular "Genotype"; 1.2.1 The Argument; 1.2.2 Encoding the Molecular "Genotype"; 1.3 Observable and Computable Properties: The Molecular "Phenotype"; 1.3.1 Overview; 1.3.2 Equilibria; 1.3.3 Stereoelectronic Features; 1.3.4 Recognition Forces and Molecular Interaction Fields (MIFs); 1.3.5 Macroscopic Properties
1.4 Molecular Properties and their Adaptability: The Property Space of Molecular Entities1.4.1 Overview; 1.4.2 The Versatile Behavior of Acetylcholine; 1.4.3 The Carnosine-Carnosinase Complex; 1.4.4 Property Space and Dynamic QSAR Analyses; 1.5 Conclusions; 2 Physicochemical Properties in Drug Profiling; 2.1 Introduction; 2.2 Physicochemical Properties and Pharmacokinetics; 2.2.1 DMPK; 2.2.2 Lipophilicity - Permeability - Absorption; 2.2.3 Estimation of Volume of Distribution from Physical Chemistry; 2.2.4 PPB and Physicochemical Properties; 2.3 Dissolution and Solubility
2.3.1 Calculated Solubility2.4 Ionization (pK(a)); 2.4.1 Calculated pK(a); 2.5 Molecular Size and Shape; 2.5.1 Calculated Size Descriptors; 2.6 H-bonding; 2.6.1 Calculated H-bonding descriptors; 2.7 Lipophilicity; 2.7.1 Calculated log P and log D; 2.8 Permeability; 2.8.1 Artificial Membranes and PAMPA; 2.8.1.1 In Silico PAMPA; 2.8.2 IAM, Immobilized Liposome Chromatography (ILC), Micellar Electrokinetic Chromatography (MEKC) and Biopartitioning Micellar Chromatography (BMC); 2.8.3 Liposome Partitioning; 2.8.4 Biosensors; 2.9 Amphiphilicity; 2.10 Drug-like Properties
2.11 Computation versus Measurement of Physicochemical Properties2.11.1 QSAR Modeling; 2.11.2 In Combo: Using the Best of two Worlds; 2.12 Outlook; Part II Electronic Properties and H-Bonding; 3 Drug Ionization and Physicochemical Profiling; 3.1 Introduction; 3.1.1 Absorption, the Henderson-Hasselbalch Equation and the pH-partition Hypothesis; 3.1.2 "Shift-in-the-pK(a)"; 3.2 Accurate Determination of Ionization Constants; 3.2.1 Definitions - Activity versus Concentration Thermodynamic Scales; 3.2.2 Potentiometric Method; 3.2.3 pH Scales; 3.2.4 Cosolvent Methods
3.2.5 Recent Improvements in the Potentiometric Method Applied to Sparingly Soluble Drugs3.2.6 Spectrophotometric Measurements; 3.2.7 Use of Buffers in UV Spectrophotometry; 3.2.8 pK(a) Prediction Methods and Software; 3.2.9 Tabulations of Ionization Constants; 3.3 "Octanol" and "Membrane" pK(a) in Partition Coefficients Measurement; 3.3.1 Definitions; 3.3.2 Shape of the Log D(oct)-pH Lipophilicity Profiles; 3.3.3 The "diff 3-4" Approximation in log D(oct)-pH Profiles for Monoprotic Molecules
3.3.4 Liposome-Water Partitioning and the "diff 1-2" Approximation in log D(MEM)-pH Profiles for Monoprotic Molecules
Record Nr. UNINA-9910144390803321
Weinheim, : Wiley-VCH, c2008
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Molecular drug properties [[electronic resource] ] : measurement and prediction / / edited by Raimund Mannhold
Molecular drug properties [[electronic resource] ] : measurement and prediction / / edited by Raimund Mannhold
Pubbl/distr/stampa Weinheim, : Wiley-VCH, c2008
Descrizione fisica 1 online resource (503 p.)
Disciplina 615.7
Altri autori (Persone) MannholdRaimund <1948->
Collana Methods and principles in medicinal chemistry
Soggetto topico Drug development
Drugs - Design
ISBN 1-282-01059-X
9786612010590
3-527-62128-8
3-527-62129-6
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Molecular Drug Properties; Contents; List of Contributors; Preface; A Personal Foreword; Part I Introduction; 1 A Fresh Look at Molecular Structure and Properties; 1.1 Introduction; 1.2 Core Features: The Molecular "Genotype"; 1.2.1 The Argument; 1.2.2 Encoding the Molecular "Genotype"; 1.3 Observable and Computable Properties: The Molecular "Phenotype"; 1.3.1 Overview; 1.3.2 Equilibria; 1.3.3 Stereoelectronic Features; 1.3.4 Recognition Forces and Molecular Interaction Fields (MIFs); 1.3.5 Macroscopic Properties
1.4 Molecular Properties and their Adaptability: The Property Space of Molecular Entities1.4.1 Overview; 1.4.2 The Versatile Behavior of Acetylcholine; 1.4.3 The Carnosine-Carnosinase Complex; 1.4.4 Property Space and Dynamic QSAR Analyses; 1.5 Conclusions; 2 Physicochemical Properties in Drug Profiling; 2.1 Introduction; 2.2 Physicochemical Properties and Pharmacokinetics; 2.2.1 DMPK; 2.2.2 Lipophilicity - Permeability - Absorption; 2.2.3 Estimation of Volume of Distribution from Physical Chemistry; 2.2.4 PPB and Physicochemical Properties; 2.3 Dissolution and Solubility
2.3.1 Calculated Solubility2.4 Ionization (pK(a)); 2.4.1 Calculated pK(a); 2.5 Molecular Size and Shape; 2.5.1 Calculated Size Descriptors; 2.6 H-bonding; 2.6.1 Calculated H-bonding descriptors; 2.7 Lipophilicity; 2.7.1 Calculated log P and log D; 2.8 Permeability; 2.8.1 Artificial Membranes and PAMPA; 2.8.1.1 In Silico PAMPA; 2.8.2 IAM, Immobilized Liposome Chromatography (ILC), Micellar Electrokinetic Chromatography (MEKC) and Biopartitioning Micellar Chromatography (BMC); 2.8.3 Liposome Partitioning; 2.8.4 Biosensors; 2.9 Amphiphilicity; 2.10 Drug-like Properties
2.11 Computation versus Measurement of Physicochemical Properties2.11.1 QSAR Modeling; 2.11.2 In Combo: Using the Best of two Worlds; 2.12 Outlook; Part II Electronic Properties and H-Bonding; 3 Drug Ionization and Physicochemical Profiling; 3.1 Introduction; 3.1.1 Absorption, the Henderson-Hasselbalch Equation and the pH-partition Hypothesis; 3.1.2 "Shift-in-the-pK(a)"; 3.2 Accurate Determination of Ionization Constants; 3.2.1 Definitions - Activity versus Concentration Thermodynamic Scales; 3.2.2 Potentiometric Method; 3.2.3 pH Scales; 3.2.4 Cosolvent Methods
3.2.5 Recent Improvements in the Potentiometric Method Applied to Sparingly Soluble Drugs3.2.6 Spectrophotometric Measurements; 3.2.7 Use of Buffers in UV Spectrophotometry; 3.2.8 pK(a) Prediction Methods and Software; 3.2.9 Tabulations of Ionization Constants; 3.3 "Octanol" and "Membrane" pK(a) in Partition Coefficients Measurement; 3.3.1 Definitions; 3.3.2 Shape of the Log D(oct)-pH Lipophilicity Profiles; 3.3.3 The "diff 3-4" Approximation in log D(oct)-pH Profiles for Monoprotic Molecules
3.3.4 Liposome-Water Partitioning and the "diff 1-2" Approximation in log D(MEM)-pH Profiles for Monoprotic Molecules
Record Nr. UNINA-9910829855203321
Weinheim, : Wiley-VCH, c2008
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Molecular insight of drug design / / edited by Arli Aditya Parikesit
Molecular insight of drug design / / edited by Arli Aditya Parikesit
Pubbl/distr/stampa London, England : , : IntechOpen, , [2018]
Descrizione fisica 1 online resource (x, 119 pages) : illustrations
Disciplina 570.285
Soggetto topico Bioinformatics
Computational biology
Drugs - Design
ISBN 1-83881-609-7
1-78923-633-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910317796003321
London, England : , : IntechOpen, , [2018]
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Nanotechnology and drug delivery / / editor, Professor Dr. Jose L. Arias, Department of Pharmacy and Pharmaceutical Technology Faculty of Pharmacy University of Granada Campus Universitario de Cartuja s/n, 18071 Granada, Spain
Nanotechnology and drug delivery / / editor, Professor Dr. Jose L. Arias, Department of Pharmacy and Pharmaceutical Technology Faculty of Pharmacy University of Granada Campus Universitario de Cartuja s/n, 18071 Granada, Spain
Pubbl/distr/stampa Boca Raton : , : CRC Press, , [2015]
Descrizione fisica 1 online resource (378 p.)
Disciplina 620.1/18
620.118
Soggetto topico Drug delivery systems
Nanoparticles
Drugs - Design
Nanotechnology
ISBN 0-429-07353-4
1-4665-9948-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Front Cover; Preface to The Book Series; Preface to Volume 1; Contents; CHAPTER 1: Key Aspects in Nanotechnology and Drug Delivery; CHAPTER 2: Drug Delivery and Release from Polymeric Nanomaterials; CHAPTER 3: Nano-Sized Polymeric Drug Carrier Systems; CHAPTER 4: Reversible Cross-Linked Polymeric Nanoplatform in Drug Delivery; CHAPTER 5: Cyclodextrins in Drug Delivery; CHAPTER 6: Drug Delivery Systems Based on Tyrosine-derived Nanospheres (TyroSpheresTM); CHAPTER 7: Carbon Nanotubes for Drug Delivery Applications; CHAPTER 8: Metallic Nanoparticulate Drug Delivery Systems
CHAPTER 9: Porous Silica Nanoparticles for Drug Delivery and Controlled ReleaseCHAPTER 10: Iron Oxides in Drug Delivery; CHAPTER 11: Nanoengineered Magnetic Field-Induced Targeted Drug Delivery System with Stimuli-Responsive Release; Color Plate Section; Back Cover
Record Nr. UNINA-9910786761003321
Boca Raton : , : CRC Press, , [2015]
Materiale a stampa
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Nanotechnology and drug delivery / / editor, Professor Dr. Jose L. Arias, Department of Pharmacy and Pharmaceutical Technology Faculty of Pharmacy University of Granada Campus Universitario de Cartuja s/n, 18071 Granada, Spain
Nanotechnology and drug delivery / / editor, Professor Dr. Jose L. Arias, Department of Pharmacy and Pharmaceutical Technology Faculty of Pharmacy University of Granada Campus Universitario de Cartuja s/n, 18071 Granada, Spain
Pubbl/distr/stampa Boca Raton : , : CRC Press, , [2015]
Descrizione fisica 1 online resource (378 p.)
Disciplina 620.1/18
620.118
Soggetto topico Drug delivery systems
Nanoparticles
Drugs - Design
Nanotechnology
ISBN 0-429-07353-4
1-4665-9948-0
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Front Cover; Preface to The Book Series; Preface to Volume 1; Contents; CHAPTER 1: Key Aspects in Nanotechnology and Drug Delivery; CHAPTER 2: Drug Delivery and Release from Polymeric Nanomaterials; CHAPTER 3: Nano-Sized Polymeric Drug Carrier Systems; CHAPTER 4: Reversible Cross-Linked Polymeric Nanoplatform in Drug Delivery; CHAPTER 5: Cyclodextrins in Drug Delivery; CHAPTER 6: Drug Delivery Systems Based on Tyrosine-derived Nanospheres (TyroSpheresTM); CHAPTER 7: Carbon Nanotubes for Drug Delivery Applications; CHAPTER 8: Metallic Nanoparticulate Drug Delivery Systems
CHAPTER 9: Porous Silica Nanoparticles for Drug Delivery and Controlled ReleaseCHAPTER 10: Iron Oxides in Drug Delivery; CHAPTER 11: Nanoengineered Magnetic Field-Induced Targeted Drug Delivery System with Stimuli-Responsive Release; Color Plate Section; Back Cover
Record Nr. UNINA-9910821872203321
Boca Raton : , : CRC Press, , [2015]
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Natural Product Based Drug Discovery Against Human Parasites : Opportunities and Challenges / / edited by Archana Singh, Brijesh Rathi, Anita K. Verma, Indrakant K. Singh
Natural Product Based Drug Discovery Against Human Parasites : Opportunities and Challenges / / edited by Archana Singh, Brijesh Rathi, Anita K. Verma, Indrakant K. Singh
Autore Singh Archana
Edizione [1st ed. 2023.]
Pubbl/distr/stampa Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023
Descrizione fisica 1 online resource (602 pages)
Disciplina 616.96
Altri autori (Persone) RathiBrijesh
VermaAnita K
SinghIndrakant K
Soggetto topico Parasitology
Medical microbiology
Pharmacology
Drugs - Design
Medical Microbiology
Structure-Based Drug Design
ISBN 981-19-9605-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Chapter 1. Recent advances on the discovery of plants derived bioactive scaffolds/extracts against parasitic diseases -- Chapter 2. Applications of Computational Methods in Natural Products based Drug Discovery -- Chapter 3. Natural Product-Based Drug Designing for treatment of Human parasitic diseases -- Chapter 4. Secondary Metabolites of Plant Origin in Parasitic manifestations -- Chapter 5. Exploring marine biodiversity as alternative resources for treatment of Human Parasitic Diseases -- Chapter 6. Marine Bioprospecting for the Treatment of Human Parasitic Diseases -- Chapter 7. Microorganisms-Derived Biochemicals: Potential Drugs for Human Parasitic Diseases -- Chapter 8. Plant-Based Vaccines against Human Parasitic Diseases -- Chapter 9. Nanotechnology: its usages in drug delivery for the treatment of Human Parasitic Diseases -- Chapter 10. Therapeutic Potential Of Benzopyrones Against Antiparasitic Diseases -- Chapter 11. Antimicrobial peptides (AMPs): current state and future prospects for the treatment of human parasitic diseases -- Chapter 12. Pathway To Register Natural Product-Derived Therapeutics -- Chapter 13. Recent Advances in the Treatment of Parasitic Diseases: Current Status and Future -- Chapter 14. Strategies and challenges for developing plant-based therapeutics against Protozoans -- Chapter 15. Recent approaches to combat toxoplasma gondii with plant-derived alternatives -- Chapter 16. Target-based rational improvement strategies and pitfalls in Leishmania drug discovery -- Chapter 17. Versatile Structurally Diverse Natural Products and Their Semisynthetic Analogs as Potential Anti-leishmanial Drugs -- Chapter 18. Promising compounds of plant origin and their synthetic analogs against Trypanosomes -- Chapter 19. Pathogenesis and Immune Response inT. cruzi infection: Quest for Natural compound-based drugs -- Chapter 20. Limitations of current drugs and prospects of plant-based compounds and their constructed analogues as therapeutics for treatment of malaria -- Chapter 21. An Analytical Approach to Progression in Malaria Therapeutics -- Chapter 22. Malaria Drug Discovery: How to tackle the problem of Drug Resistance -- Chapter 23. Approaches to drug discovery against Ascariasis: Opportunity and challenges in plant-based products -- Chapter 24. The Potential of Plant Secondary Metabolites as Drugs or Leads Against Helminths -- Chapter 25. Drug Resistance in Helminth parasites: Role of plant based natural therapeutics -- Chapter 26. Schistosomiasis: current and future strategies to develop novel therapeutics.
Record Nr. UNINA-9910766882803321
Singh Archana  
Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023
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Nature reviews Drug discovery
Nature reviews Drug discovery
Pubbl/distr/stampa England, : Nature Pub. Group, 2002-
Soggetto topico Drugs - Research
Drugs - Design
Pharmaceutical chemistry
Pharmaceutical Preparations
Pharmacology
Soggetto genere / forma Review
Periodicals.
Soggetto non controllato Pharmacy, Therapeutics, & Pharmacology
ISSN 1474-1784
Formato Materiale a stampa
Livello bibliografico Periodico
Lingua di pubblicazione eng
Altri titoli varianti Drug discovery
Record Nr. UNINA-9910134075403321
England, : Nature Pub. Group, 2002-
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Lo trovi qui: Univ. Federico II
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New developments in medicinal chemistry / / Marta P. Ortega and Irene C. Gil, editors
New developments in medicinal chemistry / / Marta P. Ortega and Irene C. Gil, editors
Pubbl/distr/stampa New York : , : Nova Science Publishers, , 2009
Descrizione fisica 1 online resource (290 pages)
Disciplina 615/.19
Altri autori (Persone) OrtegaMarta P
GilIrene C
Soggetto topico Pharmaceutical chemistry
Drugs - Design
ISBN 1-61728-546-3
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Folate biosynthesis : reappraisal of old and novel targets in the search for new antimicrobials / James Swarbrick ... [et al.] -- Studies on anti-cancer agents : phenolic compounds and their pharmacological activity / Maria Dolors Pujol and Isabel Sánchez -- Cytotoxic anticancer drugs from medicinal plants / Anh-Tho Nguyen and Pierre Duez -- Emerging applications of quantum dots in medicinal chemistry and drug development / Ian D. Tomlinson, Michael R. Warnement and Sandra J. Rosenthal -- Medicinal chemistry of copper and vanadium bioactive compounds / Susana B. Etcheverry and Patricia A.M. Williams -- Antimalarial peroxides : from artemisinin to synthetic peroxides / Jernej Iskra -- Chemical ecology and medicinal chemistry of marine NF-kB inhibitors / F. Folmer ... [et al.] -- Layered double hydroxides and their intercalation compounds in photo-chemistry and in medicinal chemistry / Umberto Costantino and Morena Nocchetti.
Record Nr. UNINA-9910785290203321
New York : , : Nova Science Publishers, , 2009
Materiale a stampa
Lo trovi qui: Univ. Federico II
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New developments in medicinal chemistry / / Marta P. Ortega and Irene C. Gil, editors
New developments in medicinal chemistry / / Marta P. Ortega and Irene C. Gil, editors
Pubbl/distr/stampa New York : , : Nova Science Publishers, , 2009
Descrizione fisica 1 online resource (290 pages)
Disciplina 615/.19
Altri autori (Persone) OrtegaMarta P
GilIrene C
Soggetto topico Pharmaceutical chemistry
Drugs - Design
ISBN 1-61728-546-3
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Folate biosynthesis : reappraisal of old and novel targets in the search for new antimicrobials / James Swarbrick ... [et al.] -- Studies on anti-cancer agents : phenolic compounds and their pharmacological activity / Maria Dolors Pujol and Isabel Sánchez -- Cytotoxic anticancer drugs from medicinal plants / Anh-Tho Nguyen and Pierre Duez -- Emerging applications of quantum dots in medicinal chemistry and drug development / Ian D. Tomlinson, Michael R. Warnement and Sandra J. Rosenthal -- Medicinal chemistry of copper and vanadium bioactive compounds / Susana B. Etcheverry and Patricia A.M. Williams -- Antimalarial peroxides : from artemisinin to synthetic peroxides / Jernej Iskra -- Chemical ecology and medicinal chemistry of marine NF-kB inhibitors / F. Folmer ... [et al.] -- Layered double hydroxides and their intercalation compounds in photo-chemistry and in medicinal chemistry / Umberto Costantino and Morena Nocchetti.
Record Nr. UNINA-9910827243803321
New York : , : Nova Science Publishers, , 2009
Materiale a stampa
Lo trovi qui: Univ. Federico II
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