Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?

Pre-fermentative cold maceration, saignée, and various thermal treatments as options for modulating volatile aroma and phenol profiles of red wine

(2017) Igor Lukić et al.   FOOD CHEMISTRY

Aroma compounds and characteristics of noble-rot wines of Chardonnay grapes artificially botrytized in the vineyard

(2017) Xing-jie Wang et al.   FOOD CHEMISTRY

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

(2016) Paola Gramatica et al.   Journal of Chemical Information and Modeling

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

(2016) Rudra Narayan Das et al.   Toxicology Research

In vitro evaluation and in silico screening of synthetic acetylcholinesterase inhibitors bearing functionalized piperidine pharmacophores

(2015) Goutam Brahmachari et al.   BIOORGANIC & MEDICINAL CHEMISTRY

On a simple approach for determining applicability domain of QSAR models

(2015) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Exploring structural requirements of leads for improving activity and selectivity against CDK5/p25 in Alzheimer's disease: an in silico approach

(2014) Pravin Ambure et al.   RSC Advances

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis

(2013) Ester Papa et al.   SCIENCE OF THE TOTAL ENVIRONMENT

First report on development of quantitative interspecies structure–carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines

(2012) Supratik Kar et al.   CHEMOSPHERE

Consensus QSAR model for identifying novel H5N1 inhibitors

(2012) Nitin Sharma et al.   MOLECULAR DIVERSITY

Further exploring rm2 metrics for validation of QSPR models

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure

(2010) Ester Papa et al.   GREEN CHEMISTRY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

(2009) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A simple and fast algorithm for K-medoids clustering

(2008) Hae-Sang Park et al.   EXPERT SYSTEMS WITH APPLICATIONS

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling