Related references
Note: Only part of the references are listed.Exploring QSPR models for predicting PUF-air partition coefficients of organic compounds with linear and nonlinear approaches
Tengyi Zhu et al.
CHEMOSPHERE (2021)
Support vector regression-based QSAR models for prediction of antioxidant activity of phenolic compounds
Ying Shi
SCIENTIFIC REPORTS (2021)
Machine learning-based atom contribution method for the prediction of surface charge density profiles and solvent design
Qilei Liu et al.
AICHE JOURNAL (2021)
A review on created QSPR models for predicting ionic liquids properties and their reliability from chemometric point of view
Bakhtyar Sepehri
JOURNAL OF MOLECULAR LIQUIDS (2020)
QSPR models for the properties of ionic liquids at variable temperatures based on norm descriptors
Fangyou Yan et al.
CHEMICAL ENGINEERING SCIENCE (2020)
Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology
Adriel Sosa et al.
CHEMICAL ENGINEERING SCIENCE (2020)
Flash point prediction with UNIFAC type models of ethylic biodiesel and binary/ternary mixtures of FAEEs
Debora Costa do Nascimento et al.
FUEL (2020)
Uncertainty estimation and misclassification probability for classification models based on discriminant analysis and support vector machines
Camilo L. M. Morais et al.
ANALYTICA CHIMICA ACTA (2019)
QSPR estimation models of normal boiling point and relative liquid density of pure hydrocarbons using MLR and MLP-ANN methods
Mohamed Roubehie Fissa et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2019)
Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
Anita Racz et al.
MOLECULAR INFORMATICS (2019)
An architecture of deep learning in QSPR modeling for the prediction of critical properties using molecular signatures
Yang Su et al.
AICHE JOURNAL (2019)
Reliable and explainable machine-learning methods for accelerated material discovery
Bhavya Kailkhura et al.
NPJ COMPUTATIONAL MATERIALS (2019)
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Jon Paul Janet et al.
CHEMICAL SCIENCE (2019)
Strategies to develop robust neural network models: Prediction of flash point as a case study
Amin Alibakshi
ANALYTICA CHIMICA ACTA (2018)
Parallel PCA-KPCA for nonlinear process monitoring
Qingchao Jiang et al.
CONTROL ENGINEERING PRACTICE (2018)
The applications of PCA in QSAR studies: A case study on CCR5 antagonists
ChangKyoo Yoo et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2018)
Identifying novel factor XIIa inhibitors with PCA-GA-SVM developed vHTS models
Jonathan Jun Feng Chen et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)
Shallow Representation Learning via Kernel PCA Improves QSAR Modelability
Stefano E. Rensi et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Ensemble partial least squares regression for descriptor selection, outlier detection, applicability domain assessment, and ensemble modeling in QSAR/QSPR modeling
Dong-Sheng Cao et al.
JOURNAL OF CHEMOMETRICS (2017)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Predicting the reaction rate constants of micropollutants with hydroxyl radicals in water using QSPR modeling
Xiaohui Jin et al.
CHEMOSPHERE (2015)
MNLR and ANN structural group contribution methods for predicting the flash point temperature of pure compounds in the transportation fuels range
Tareq A. Albahri
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION (2015)
Equitability, mutual information, and the maximal information coefficient
Justin B. Kinney et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Importance of being uncertain
Martin Krzywinski et al.
NATURE METHODS (2013)
Nonlinear molecular based modeling of the flash point for application in inherently safer design
Mehdi Bagheri et al.
JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES (2012)
Adjustable QSPRs for Prediction of Properties of Long-Chain Substances
Inga Paster et al.
AICHE JOURNAL (2011)
CORAL: Building up the model for bioconcentration factor and defining it's applicability domain
A. A. Toropov et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2011)
Empirical Method for Representing the Flash-Point Temperature of Pure Compounds
Farhad Gharagheizi et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2011)
Detecting Novel Associations in Large Data Sets
David N. Reshef et al.
SCIENCE (2011)
Prediction of Flammability Characteristics of Pure Hydrocarbons from Molecular Structures
Yong Pan et al.
AICHE JOURNAL (2010)
Prediction of Flash Point Temperature of Organic Compounds Using a Hybrid Method of Group Contribution plus Neural Network plus Particle Swarm Optimization
Juan A. Lazzus
CHINESE JOURNAL OF CHEMICAL ENGINEERING (2010)
Is your QSAR/QSPR descriptor real or trash?
Rudolf Kiralj et al.
JOURNAL OF CHEMOMETRICS (2010)
Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers
Ester Papa et al.
QSAR & COMBINATORIAL SCIENCE (2009)
Combined Use of PCA and QSAR/QSPR to Predict the Drugs Mechanism of Action. An Application to the NCI ACAM Database
Antonino Lauria et al.
QSAR & COMBINATORIAL SCIENCE (2009)
Linear QSPRs for predicting pure compound properties in homologous series
Neima Brauner et al.
AICHE JOURNAL (2008)
Analysis and refinement of the targeted QSPR method
Olaf Kahrs et al.
COMPUTERS & CHEMICAL ENGINEERING (2008)
Quantitative structure-property relationship studies for predicting flash points of alkanes using group bond contribution method with back-propagation neural network
Yong Pan et al.
JOURNAL OF HAZARDOUS MATERIALS (2007)
QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN
Farhad Gharagheizi
COMPUTATIONAL MATERIALS SCIENCE (2007)
QSAR study of benzothiazole derivatives as p56lck inhibitors
Aravind M. Badiger et al.
LETTERS IN DRUG DESIGN & DISCOVERY (2006)
QSAR applicability domain estimation by projection of the training set in descriptor space: A review
J Jaworska et al.
ATLA-ALTERNATIVES TO LABORATORY ANIMALS (2005)
Share Paper
