About: Handbook of Molecular Descriptors

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rdf:type	Item
description	book (en) boek (nl) বই (bn) книга (uk) libër (sq)
publication date	wds:Q62968825-8D65EF71-6F4E-4E0F-A12B-565B45C401BE
publication date	2000-09-22 00:00:00Z (xsd:dateTime)
Goodreads version/edition ID	wds:Q62968825-68E663FD-B399-475A-A9CF-356848A94C33
Goodreads version/edition ID	2245915
author name string	wds:Q62968825-02AC170C-4089-40FE-9591-6EB5BFB37450 wds:Q62968825-42A523DC-7737-45A5-8E15-A4C689AB5925
author name string	Roberto Todeschini Viviana Consonni
rdfs:label	Handbook of Molecular Descriptors (en)
skos:prefLabel	Handbook of Molecular Descriptors (en)
name	Handbook of Molecular Descriptors (en)
title	wds:Q62968825-A0928D19-1BAE-4A8A-AE59-1DC73CD03646
title	Handbook of Molecular Descriptors (en)
instance of	wds:Q62968825-8E69F66B-EA4E-4361-8C68-F967A7BDD85E
instance of	literary work
DOI	wds:Q62968825-64221635-BB47-4BD6-8307-AC9580BDA83B
DOI	http://dx.doi.org/10.1002/9783527613106
DOI	10.1002/9783527613106
Open Library ID	wds:Q62968825-4AE6D224-A1F2-4A2E-9354-0D9F654EB972
Open Library ID	http://openlibrary.org/works/OL3968806M
Open Library ID	OL3968806M
Goodreads work ID	wds:Q62968825-bb6ca4c5-f9bd-4adf-83a8-569c6ab9cb9e
Goodreads work ID	23150979
ISBN-13	wds:Q62968825-e3258033-4702-d69a-b4a7-c3f4975cad28
ISBN-13	urn:ISBN:978-3-527-29913-3
ISBN-13	978-3-527-29913-3
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q62968825
is cites work of	Predicting the NO3 radical tropospheric degradability of organic pollutants by theoretical molecular descriptors Prediction of dihydrofolate reductase inhibition and selectivity using computational neural networks and linear discriminant analysis QSAR approach to POPs screening for atmospheric persistence. A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling Identification of novel functional inhibitors of acid sphingomyelinase PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints Best Practices for QSAR Model Development, Validation, and Exploitation Open-source platform to benchmark fingerprints for ligand-based virtual screening A Novel Strategy of Structural Similarity Based Consensus Modeling Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM) Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research Chemoinformatics as a Theoretical Chemistry Discipline Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs Virtual Computational Chemistry Laboratory – Design and Description ADMET in silico modelling: towards prediction paradise? Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors Molecular Chemometrics Anion and cation effects on imidazolium salt melting points: a descriptor modelling study. Universal Approach for Structural Interpretation of QSAR/QSPR Models. On the Physical Interpretation of QSAR Models ANN multiscale model of anti-HIV drugs activity vs AIDS prevalence in the US at county level based on information indices of molecular graphs and social networks Cheminformatics Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches Comparative study of biodegradability prediction of chemicals using decision trees, functional trees, and logistic regression. The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS Integrated One-Against-One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors Navigating Drug-Like Chemical Space of Anticancer Molecules Using Genetic Algorithms and Counterpropagation Artificial Neural Networks. Pharmaceutical strategy and innovation: an academics perspective Existing and Developing Approaches for QSAR Analysis of Mixtures. Modeling Choices for Virtual Screening Hit Identification Validation of a QSAR model for acute toxicity. pK(a) modelling and prediction of drug molecules through GA-KPLS and L-M ANN. Structure-water solubility modeling of aliphatic alcohols using the weighted path numbers Predicting lipophilicity of drug-discovery molecules using Gaussian process models. Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set. Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis Modeling and selection of flexible proteins for structure-based drug design: backbone and side chain movements in p38 MAPK. Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening A Novel QSPR Model for Prediction of Gas to Dimethyl Sulfoxide Solvation Enthalpy of Organic Compounds Based on Support Vector Machine Universal fragment descriptors for predicting properties of inorganic crystals. Substance-tailored testing strategies in toxicology: an in silico methodology based on QSAR modeling of toxicological thresholds and Monte Carlo simulations of toxicological testing. Using Graph Indices for the Analysis and Comparison of Chemical Datasets A general-purpose machine learning framework for predicting properties of inorganic materials Molecular topology as novel strategy for discovery of drugs with aβ lowering and anti-aggregation dual activities for Alzheimer's disease Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors. In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images Toxicity of aliphatic ethers: a comparative study An automated framework for QSAR model building. Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development QSAR without borders Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions. In silico insights: chemical and structural characteristics associated with uridine diphosphate-glucuronosyltransferase substrate selectivity Quantitative structure-mobility relationship study of a diverse set of organic acids using classification and regression trees and adaptive neuro-fuzzy inference systems. Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides Towards Proteome-Wide Interaction Models Using the Proteochemometrics Approach Graph Kernels for Molecular Similarity Determination of partitioning of drug molecules using immobilized liposome chromatography and chemometrics methods. Gas-Phase Affinity Scales for Typical Ionic Liquid Moieties Determined by using Cooks' Kinetic Method 3D pharmacophoric similarity improves multi adverse drug event identification in pharmacovigilance

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