Chemoinformatics approaches to virtual screening:
Gespeichert in:
| Format: | Elektronisch E-Book |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Cambridge, UK
Royal Society of Chemistry
c2008
|
| Schlagworte: | |
| Online-Zugang: | FAW01 FAW02 Volltext |
| Beschreibung: | Includes bibliographical references and index Preface-- 1 - Fragment Descriptors in SAR/QSAR/QSPR studies, molecular similarity analysis and in virtual screening-- Introduction-- Historical survey-- Main characteristics of Fragment Descriptors-- Types of Fragments-- Simple Fixed Types-- WLN and SMILES Fragments-- Atom-Centered Fragments-- Bond-Centered Fragments-- Maximum Common Substructures-- Atom Pairs and Topological Multiplets-- Substituents and Molecular Frameworks-- Basic Subgraphs-- Mined Subgraphs-- Random Subgraphs-- Library Subgraphs-- Fragments describing supramolecular systems and chemical reactions-- Storage of fragments' information-- Fragment's Connectivity-- Generic Graphs-- Labeling Atoms-- Application in Virtual Screening and In Silico Design-- Filtering-- Similarity Search-- SAR Classification (Probabilistic) Models-- QSAR/QSPR Regression Models-- In Silico Design-- Limitations of Fragment Descriptors-- Conclusion-- 2 - Topological Pharmacophores-- Introduction-- 3D pharmacophore models and descriptors-- - Topological pharmacophores-- Topological pharmacophores from 2D-aligments-- Topological pharmacophores from 2D pharmacophore fingerprints-- Topological index-based 'pharmacophores'?-- Topological pharmacophores from 2D-aligments-- Topological pharmacophores from pharmacophore fingerprints-- Topological pharmacophore pair fingerprints-- Topological pharmacophore triplets-- Similarity searching with pharmacophore fingerprints - Technical Issues-- Similarity searching with pharmacophore fingerprints - Some Examples-- Machine-learning of Topological Pharmacophores from Fingerprints-- Topological index-based 'pharmacophores'?-- Conclusions-- 3 - Pharmacophore-based Virtual Screening in Drug Discovery-- Introduction-- Virtual Screening Methods-- Chemical Feature-based Pharmacophores-- The Term "3D Pharmacophore"-- Feature Definitions and Pharmacophore Representation-- Hydrogen bonding interactions-- Lipophilic areas-- Aromatic interactions-- Charge-transfer interactions-- - Customization and definition of new features-- Current super-positioning techniques for aligning 3D pharmacophores and molecules-- Generation and Use of Pharmacophore Models-- Ligand-based Pharmacophore Modeling-- Structure-based Pharmacophore Modeling-- Inclusion of Shape Information-- Qualitative vs. Quantitative Pharmacophore Models-- Validation of Models for Virtual Screening-- Application of Pharmacophore Models in Virtual Screening-- Pharmacophore Models as Part of a Multi-Step Screening Approach-- Antitarget and ADME(T) Screening Using Pharmacophores-- Pharmacophore Models for Activity Profiling and Parallel Virtual Screening-- Pharmacophore Method Extensions and Comparisons to Other Virtual Screening Methods-- Topological Fingerprints-- Shape-based Virtual Screening-- Docking Methods-- Pharmacophore Constraints Used in Docking-- Further Reading-- Summary and Conclusion-- 4 - Molecular Similarity Analysis in Virtual Screening-- Ligand-Based Virtual Screening-- - Foundations of Molecular Similarity Analysis-- Molecular Similarity and Chemical Spaces-- Similarity Measures-- Activity Landscapes-- Analyzing the Nature of Structure-Activity Relationships-- Relationships between different SARs-- SARs and target-ligand interactions-- Qualitative SAR characterization-- Quantitative SAR characterization-- Implications for molecular similarity analysis and virtual screening-- Strengths and Limitations of Similarity Methods-- Conclusion and Future Perspectives-- 5 - Molecular Field Topology Analysis in drug design and virtual screening-- Introduction: local molecular parameters in QSAR, drug design and virtual screening-- Supergraph-based QSAR models-- Rationale and history-- Molecular Field Topology Analysis (MFTA)-- General principles-- Local molecular descriptors: facets of ligand-biotarget interaction-- Construction of molecular supergraph-- Formation of descriptor matrix-- Statistical analysis-- Applicability control-- - From MFTA model to drug design and virtual screening-- MFTA models in biotarget and drug action analysis-- MFTA models in virtual screening-- MFTA-based virtual screening of compound databases-- MFTA-based virtual screening of generated structure libraries-- Conclusion-- 6 - Probabilistic approaches in activity prediction-- Introduction-- Biological Activity-- Dose-Effect Relationships-- Experimental Data-- Probabilistic Ligand-Based Virtual Screening Methods-- Preparation of Training Sets-- Creation of Evaluation Sets-- Mathematical Approaches-- Evaluation of Prediction Accuracy-- Single-Targeted vs. Multi-Targeted Virtual Screening-- PASS Approach-- Biological Activities Predicted by PASS-- Chemical Structure Description in PASS-- SAR Base-- Algorithm of Activity Spectrum Estimation-- Interpretation of Prediction Results-- Selection of the Most Prospective Compounds-- Conclusions-- 7 - Fragment-based de novo design of druglike molecules-- Introduction--From Molecules to Fragments-- - From Fragments to Molecules-- Scoring the Design-- Conclusions and Outlook-- 8 - Early ADME/T predictions: a toy or a tool?-- Introduction-- Which properties are important for early drug discovery?-- Physico-chemical profiling-- Lipophilicity-- Solubility-- Data availability and accuracy-- Models-- Why models don't work: the challenge of the Applicability Domain-- AD based on similarity in the descriptor space-- AD based on similarity in the property-based space-- How reliable are predictions of physico-chemical properties?-- Available Data for ADME/T biological properties-- Absorption-- Data-- Models-- Distribution-- Data-- Models-- The usefulness of ADME/T models is limited by available data-- Conclusions-- 9 - Compound Library Design - Principles and Applications-- Introduction to Compound Library Design-- Methods for Compound Library Design-- Design for Specific Biological Activities-- Similarity Guided Design of Targeted Libraries-- - Diversity Based Design of General Screening Libraries-- Pharmacophore Guided Design of Focused Compound Libraries-- QSAR Based Targeted Library Design-- Protein Structure Based Methods for Compound Library Design-- Design for Developability or Drug-likeness-- Rule & Alert Based Approaches-- QSAR Based ADMET Models-- Undesirable Functionality Filters-- Design for Multiple Objectives and Targets Simultaneously-- Concluding Remarks-- 10 - Integrated Chemo- and Bioinformatics Approaches to Virtual Screening-- Introduction-- Availability of large compound collections for virtual screening-- NIH Molecular Libraries Roadmap Initiative and the PubChem database-- Other chemical databases in public domain-- Structure based virtual screening-- Major methodologies-- Challenges and limitations of current approaches-- The implementation of cheminformatics concepts in structure based virtual screening-- Predictive QSAR models as virtual screening tools-- Critical Importance of model validation-- - Applicability domains and QSAR model acceptability criteria-- Predictive QSAR modeling workflow-- Examples of application-- Structure based chemical descriptors of protein ligand interface: the EnTESS method-- Derivation of the EnTESS descriptors-- Validation of the EnTESS descriptors for binding affinity prediction-- Structure based cheminformatics approach to virtual screening: the CoLiBRI method-- The representation of three-dimensional active sites in multidimensional chemistry space-- The mapping between chemistry spaces of active sites and ligands-- Summary and Conclusions Focuses on chemoinformatics approaches applicable to virtual screening of very large available collections of chemical compounds to identify novel biologically active molecules |
| Beschreibung: | 1 Online-Ressource (xvi, 338 p.) |
| ISBN: | 1847558879 9781847558879 |
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| 500 | |a Includes bibliographical references and index | ||
| 500 | |a Preface-- 1 - Fragment Descriptors in SAR/QSAR/QSPR studies, molecular similarity analysis and in virtual screening-- Introduction-- Historical survey-- Main characteristics of Fragment Descriptors-- Types of Fragments-- Simple Fixed Types-- WLN and SMILES Fragments-- Atom-Centered Fragments-- Bond-Centered Fragments-- Maximum Common Substructures-- Atom Pairs and Topological Multiplets-- Substituents and Molecular Frameworks-- Basic Subgraphs-- Mined Subgraphs-- Random Subgraphs-- Library Subgraphs-- Fragments describing supramolecular systems and chemical reactions-- Storage of fragments' information-- Fragment's Connectivity-- Generic Graphs-- Labeling Atoms-- Application in Virtual Screening and In Silico Design-- Filtering-- Similarity Search-- SAR Classification (Probabilistic) Models-- QSAR/QSPR Regression Models-- In Silico Design-- Limitations of Fragment Descriptors-- Conclusion-- 2 - Topological Pharmacophores-- Introduction-- 3D pharmacophore models and descriptors-- | ||
| 500 | |a - Topological pharmacophores-- Topological pharmacophores from 2D-aligments-- Topological pharmacophores from 2D pharmacophore fingerprints-- Topological index-based 'pharmacophores'?-- Topological pharmacophores from 2D-aligments-- Topological pharmacophores from pharmacophore fingerprints-- Topological pharmacophore pair fingerprints-- Topological pharmacophore triplets-- Similarity searching with pharmacophore fingerprints - Technical Issues-- Similarity searching with pharmacophore fingerprints - Some Examples-- Machine-learning of Topological Pharmacophores from Fingerprints-- Topological index-based 'pharmacophores'?-- Conclusions-- 3 - Pharmacophore-based Virtual Screening in Drug Discovery-- Introduction-- Virtual Screening Methods-- Chemical Feature-based Pharmacophores-- The Term "3D Pharmacophore"-- Feature Definitions and Pharmacophore Representation-- Hydrogen bonding interactions-- Lipophilic areas-- Aromatic interactions-- Charge-transfer interactions-- | ||
| 500 | |a - Customization and definition of new features-- Current super-positioning techniques for aligning 3D pharmacophores and molecules-- Generation and Use of Pharmacophore Models-- Ligand-based Pharmacophore Modeling-- Structure-based Pharmacophore Modeling-- Inclusion of Shape Information-- Qualitative vs. Quantitative Pharmacophore Models-- Validation of Models for Virtual Screening-- Application of Pharmacophore Models in Virtual Screening-- Pharmacophore Models as Part of a Multi-Step Screening Approach-- Antitarget and ADME(T) Screening Using Pharmacophores-- Pharmacophore Models for Activity Profiling and Parallel Virtual Screening-- Pharmacophore Method Extensions and Comparisons to Other Virtual Screening Methods-- Topological Fingerprints-- Shape-based Virtual Screening-- Docking Methods-- Pharmacophore Constraints Used in Docking-- Further Reading-- Summary and Conclusion-- 4 - Molecular Similarity Analysis in Virtual Screening-- Ligand-Based Virtual Screening-- | ||
| 500 | |a - Foundations of Molecular Similarity Analysis-- Molecular Similarity and Chemical Spaces-- Similarity Measures-- Activity Landscapes-- Analyzing the Nature of Structure-Activity Relationships-- Relationships between different SARs-- SARs and target-ligand interactions-- Qualitative SAR characterization-- Quantitative SAR characterization-- Implications for molecular similarity analysis and virtual screening-- Strengths and Limitations of Similarity Methods-- Conclusion and Future Perspectives-- 5 - Molecular Field Topology Analysis in drug design and virtual screening-- Introduction: local molecular parameters in QSAR, drug design and virtual screening-- Supergraph-based QSAR models-- Rationale and history-- Molecular Field Topology Analysis (MFTA)-- General principles-- Local molecular descriptors: facets of ligand-biotarget interaction-- Construction of molecular supergraph-- Formation of descriptor matrix-- Statistical analysis-- Applicability control-- | ||
| 500 | |a - From MFTA model to drug design and virtual screening-- MFTA models in biotarget and drug action analysis-- MFTA models in virtual screening-- MFTA-based virtual screening of compound databases-- MFTA-based virtual screening of generated structure libraries-- Conclusion-- 6 - Probabilistic approaches in activity prediction-- Introduction-- Biological Activity-- Dose-Effect Relationships-- Experimental Data-- Probabilistic Ligand-Based Virtual Screening Methods-- Preparation of Training Sets-- Creation of Evaluation Sets-- Mathematical Approaches-- Evaluation of Prediction Accuracy-- Single-Targeted vs. Multi-Targeted Virtual Screening-- PASS Approach-- Biological Activities Predicted by PASS-- Chemical Structure Description in PASS-- SAR Base-- Algorithm of Activity Spectrum Estimation-- Interpretation of Prediction Results-- Selection of the Most Prospective Compounds-- Conclusions-- 7 - Fragment-based de novo design of druglike molecules-- Introduction--From Molecules to Fragments-- | ||
| 500 | |a - From Fragments to Molecules-- Scoring the Design-- Conclusions and Outlook-- 8 - Early ADME/T predictions: a toy or a tool?-- Introduction-- Which properties are important for early drug discovery?-- Physico-chemical profiling-- Lipophilicity-- Solubility-- Data availability and accuracy-- Models-- Why models don't work: the challenge of the Applicability Domain-- AD based on similarity in the descriptor space-- AD based on similarity in the property-based space-- How reliable are predictions of physico-chemical properties?-- Available Data for ADME/T biological properties-- Absorption-- Data-- Models-- Distribution-- Data-- Models-- The usefulness of ADME/T models is limited by available data-- Conclusions-- 9 - Compound Library Design - Principles and Applications-- Introduction to Compound Library Design-- Methods for Compound Library Design-- Design for Specific Biological Activities-- Similarity Guided Design of Targeted Libraries-- | ||
| 500 | |a - Diversity Based Design of General Screening Libraries-- Pharmacophore Guided Design of Focused Compound Libraries-- QSAR Based Targeted Library Design-- Protein Structure Based Methods for Compound Library Design-- Design for Developability or Drug-likeness-- Rule & Alert Based Approaches-- QSAR Based ADMET Models-- Undesirable Functionality Filters-- Design for Multiple Objectives and Targets Simultaneously-- Concluding Remarks-- 10 - Integrated Chemo- and Bioinformatics Approaches to Virtual Screening-- Introduction-- Availability of large compound collections for virtual screening-- NIH Molecular Libraries Roadmap Initiative and the PubChem database-- Other chemical databases in public domain-- Structure based virtual screening-- Major methodologies-- Challenges and limitations of current approaches-- The implementation of cheminformatics concepts in structure based virtual screening-- Predictive QSAR models as virtual screening tools-- Critical Importance of model validation-- | ||
| 500 | |a - Applicability domains and QSAR model acceptability criteria-- Predictive QSAR modeling workflow-- Examples of application-- Structure based chemical descriptors of protein ligand interface: the EnTESS method-- Derivation of the EnTESS descriptors-- Validation of the EnTESS descriptors for binding affinity prediction-- Structure based cheminformatics approach to virtual screening: the CoLiBRI method-- The representation of three-dimensional active sites in multidimensional chemistry space-- The mapping between chemistry spaces of active sites and ligands-- Summary and Conclusions | ||
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| genre | 1\p (DE-588)4143413-4 Aufsatzsammlung gnd-content |
| genre_facet | Aufsatzsammlung |
| id | DE-604.BV043104427 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:17:33Z |
| institution | BVB |
| isbn | 1847558879 9781847558879 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028528618 |
| oclc_num | 319517631 |
| open_access_boolean | |
| owner | DE-1046 DE-1047 |
| owner_facet | DE-1046 DE-1047 |
| physical | 1 Online-Ressource (xvi, 338 p.) |
| psigel | ZDB-4-EBA ZDB-4-EBA FAW_PDA_EBA |
| publishDate | 2008 |
| publishDateSearch | 2008 |
| publishDateSort | 2008 |
| publisher | Royal Society of Chemistry |
| record_format | marc |
| spelling | Chemoinformatics approaches to virtual screening edited by Alexandre Varnek, Alexander Tropsha Cambridge, UK Royal Society of Chemistry c2008 1 Online-Ressource (xvi, 338 p.) txt rdacontent c rdamedia cr rdacarrier Includes bibliographical references and index Preface-- 1 - Fragment Descriptors in SAR/QSAR/QSPR studies, molecular similarity analysis and in virtual screening-- Introduction-- Historical survey-- Main characteristics of Fragment Descriptors-- Types of Fragments-- Simple Fixed Types-- WLN and SMILES Fragments-- Atom-Centered Fragments-- Bond-Centered Fragments-- Maximum Common Substructures-- Atom Pairs and Topological Multiplets-- Substituents and Molecular Frameworks-- Basic Subgraphs-- Mined Subgraphs-- Random Subgraphs-- Library Subgraphs-- Fragments describing supramolecular systems and chemical reactions-- Storage of fragments' information-- Fragment's Connectivity-- Generic Graphs-- Labeling Atoms-- Application in Virtual Screening and In Silico Design-- Filtering-- Similarity Search-- SAR Classification (Probabilistic) Models-- QSAR/QSPR Regression Models-- In Silico Design-- Limitations of Fragment Descriptors-- Conclusion-- 2 - Topological Pharmacophores-- Introduction-- 3D pharmacophore models and descriptors-- - Topological pharmacophores-- Topological pharmacophores from 2D-aligments-- Topological pharmacophores from 2D pharmacophore fingerprints-- Topological index-based 'pharmacophores'?-- Topological pharmacophores from 2D-aligments-- Topological pharmacophores from pharmacophore fingerprints-- Topological pharmacophore pair fingerprints-- Topological pharmacophore triplets-- Similarity searching with pharmacophore fingerprints - Technical Issues-- Similarity searching with pharmacophore fingerprints - Some Examples-- Machine-learning of Topological Pharmacophores from Fingerprints-- Topological index-based 'pharmacophores'?-- Conclusions-- 3 - Pharmacophore-based Virtual Screening in Drug Discovery-- Introduction-- Virtual Screening Methods-- Chemical Feature-based Pharmacophores-- The Term "3D Pharmacophore"-- Feature Definitions and Pharmacophore Representation-- Hydrogen bonding interactions-- Lipophilic areas-- Aromatic interactions-- Charge-transfer interactions-- - Customization and definition of new features-- Current super-positioning techniques for aligning 3D pharmacophores and molecules-- Generation and Use of Pharmacophore Models-- Ligand-based Pharmacophore Modeling-- Structure-based Pharmacophore Modeling-- Inclusion of Shape Information-- Qualitative vs. Quantitative Pharmacophore Models-- Validation of Models for Virtual Screening-- Application of Pharmacophore Models in Virtual Screening-- Pharmacophore Models as Part of a Multi-Step Screening Approach-- Antitarget and ADME(T) Screening Using Pharmacophores-- Pharmacophore Models for Activity Profiling and Parallel Virtual Screening-- Pharmacophore Method Extensions and Comparisons to Other Virtual Screening Methods-- Topological Fingerprints-- Shape-based Virtual Screening-- Docking Methods-- Pharmacophore Constraints Used in Docking-- Further Reading-- Summary and Conclusion-- 4 - Molecular Similarity Analysis in Virtual Screening-- Ligand-Based Virtual Screening-- - Foundations of Molecular Similarity Analysis-- Molecular Similarity and Chemical Spaces-- Similarity Measures-- Activity Landscapes-- Analyzing the Nature of Structure-Activity Relationships-- Relationships between different SARs-- SARs and target-ligand interactions-- Qualitative SAR characterization-- Quantitative SAR characterization-- Implications for molecular similarity analysis and virtual screening-- Strengths and Limitations of Similarity Methods-- Conclusion and Future Perspectives-- 5 - Molecular Field Topology Analysis in drug design and virtual screening-- Introduction: local molecular parameters in QSAR, drug design and virtual screening-- Supergraph-based QSAR models-- Rationale and history-- Molecular Field Topology Analysis (MFTA)-- General principles-- Local molecular descriptors: facets of ligand-biotarget interaction-- Construction of molecular supergraph-- Formation of descriptor matrix-- Statistical analysis-- Applicability control-- - From MFTA model to drug design and virtual screening-- MFTA models in biotarget and drug action analysis-- MFTA models in virtual screening-- MFTA-based virtual screening of compound databases-- MFTA-based virtual screening of generated structure libraries-- Conclusion-- 6 - Probabilistic approaches in activity prediction-- Introduction-- Biological Activity-- Dose-Effect Relationships-- Experimental Data-- Probabilistic Ligand-Based Virtual Screening Methods-- Preparation of Training Sets-- Creation of Evaluation Sets-- Mathematical Approaches-- Evaluation of Prediction Accuracy-- Single-Targeted vs. Multi-Targeted Virtual Screening-- PASS Approach-- Biological Activities Predicted by PASS-- Chemical Structure Description in PASS-- SAR Base-- Algorithm of Activity Spectrum Estimation-- Interpretation of Prediction Results-- Selection of the Most Prospective Compounds-- Conclusions-- 7 - Fragment-based de novo design of druglike molecules-- Introduction--From Molecules to Fragments-- - From Fragments to Molecules-- Scoring the Design-- Conclusions and Outlook-- 8 - Early ADME/T predictions: a toy or a tool?-- Introduction-- Which properties are important for early drug discovery?-- Physico-chemical profiling-- Lipophilicity-- Solubility-- Data availability and accuracy-- Models-- Why models don't work: the challenge of the Applicability Domain-- AD based on similarity in the descriptor space-- AD based on similarity in the property-based space-- How reliable are predictions of physico-chemical properties?-- Available Data for ADME/T biological properties-- Absorption-- Data-- Models-- Distribution-- Data-- Models-- The usefulness of ADME/T models is limited by available data-- Conclusions-- 9 - Compound Library Design - Principles and Applications-- Introduction to Compound Library Design-- Methods for Compound Library Design-- Design for Specific Biological Activities-- Similarity Guided Design of Targeted Libraries-- - Diversity Based Design of General Screening Libraries-- Pharmacophore Guided Design of Focused Compound Libraries-- QSAR Based Targeted Library Design-- Protein Structure Based Methods for Compound Library Design-- Design for Developability or Drug-likeness-- Rule & Alert Based Approaches-- QSAR Based ADMET Models-- Undesirable Functionality Filters-- Design for Multiple Objectives and Targets Simultaneously-- Concluding Remarks-- 10 - Integrated Chemo- and Bioinformatics Approaches to Virtual Screening-- Introduction-- Availability of large compound collections for virtual screening-- NIH Molecular Libraries Roadmap Initiative and the PubChem database-- Other chemical databases in public domain-- Structure based virtual screening-- Major methodologies-- Challenges and limitations of current approaches-- The implementation of cheminformatics concepts in structure based virtual screening-- Predictive QSAR models as virtual screening tools-- Critical Importance of model validation-- - Applicability domains and QSAR model acceptability criteria-- Predictive QSAR modeling workflow-- Examples of application-- Structure based chemical descriptors of protein ligand interface: the EnTESS method-- Derivation of the EnTESS descriptors-- Validation of the EnTESS descriptors for binding affinity prediction-- Structure based cheminformatics approach to virtual screening: the CoLiBRI method-- The representation of three-dimensional active sites in multidimensional chemistry space-- The mapping between chemistry spaces of active sites and ligands-- Summary and Conclusions Focuses on chemoinformatics approaches applicable to virtual screening of very large available collections of chemical compounds to identify novel biologically active molecules Mathematics for scientists & engineers bicssc Analytical chemistry bicssc Science eflch Mathematics for scientists & engineers Analytical chemistry Science SCIENCE / Chemistry / Clinical bisacsh Cheminformatics fast Chemie Naturwissenschaft Cheminformatics QSAR (DE-588)4205429-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Screening (DE-588)4054045-5 gnd rswk-swf Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd rswk-swf 1\p (DE-588)4143413-4 Aufsatzsammlung gnd-content Computational chemistry (DE-588)4290091-8 s Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 s QSAR (DE-588)4205429-1 s Screening (DE-588)4054045-5 s 2\p DE-604 Varnek, Alexandre Sonstige oth Tropsha, Alexander Sonstige oth http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=496933 Aggregator Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Chemoinformatics approaches to virtual screening Mathematics for scientists & engineers bicssc Analytical chemistry bicssc Science eflch Mathematics for scientists & engineers Analytical chemistry Science SCIENCE / Chemistry / Clinical bisacsh Cheminformatics fast Chemie Naturwissenschaft Cheminformatics QSAR (DE-588)4205429-1 gnd Computational chemistry (DE-588)4290091-8 gnd Screening (DE-588)4054045-5 gnd Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd |
| subject_GND | (DE-588)4205429-1 (DE-588)4290091-8 (DE-588)4054045-5 (DE-588)4183784-8 (DE-588)4143413-4 |
| title | Chemoinformatics approaches to virtual screening |
| title_auth | Chemoinformatics approaches to virtual screening |
| title_exact_search | Chemoinformatics approaches to virtual screening |
| title_full | Chemoinformatics approaches to virtual screening edited by Alexandre Varnek, Alexander Tropsha |
| title_fullStr | Chemoinformatics approaches to virtual screening edited by Alexandre Varnek, Alexander Tropsha |
| title_full_unstemmed | Chemoinformatics approaches to virtual screening edited by Alexandre Varnek, Alexander Tropsha |
| title_short | Chemoinformatics approaches to virtual screening |
| title_sort | chemoinformatics approaches to virtual screening |
| topic | Mathematics for scientists & engineers bicssc Analytical chemistry bicssc Science eflch Mathematics for scientists & engineers Analytical chemistry Science SCIENCE / Chemistry / Clinical bisacsh Cheminformatics fast Chemie Naturwissenschaft Cheminformatics QSAR (DE-588)4205429-1 gnd Computational chemistry (DE-588)4290091-8 gnd Screening (DE-588)4054045-5 gnd Struktur-Aktivitäts-Beziehung (DE-588)4183784-8 gnd |
| topic_facet | Mathematics for scientists & engineers Analytical chemistry Science SCIENCE / Chemistry / Clinical Cheminformatics Chemie Naturwissenschaft QSAR Computational chemistry Screening Struktur-Aktivitäts-Beziehung Aufsatzsammlung |
| url | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=496933 |
| work_keys_str_mv | AT varnekalexandre chemoinformaticsapproachestovirtualscreening AT tropshaalexander chemoinformaticsapproachestovirtualscreening |