Current Mathematical Methods Used in QSAR/QSPR Studies

Simultaneous Voltammetric Determination of Lead and Tin by Adsorptive Differential Pulse Stripping Method and Orthogonal Signal Correction-Partial Least Squares in Water Samples

(2015) Ali Niazi et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Prediction of quantitative calibration factors of some organic compounds in gas chromatography

(2008) Feng Luan et al.   ANALYST

Quantitative predictions of gas chromatography retention indexes with support vector machines, radial basis neural networks and multiple linear regression

(2008) Hai-Feng Chen   ANALYTICA CHIMICA ACTA

Quantitative structure–property relationship study for estimation of quantitative calibration factors of some organic compounds in gas chromatography

(2008) Feng Luan et al.   ANALYTICA CHIMICA ACTA

Application of Correlation Ranking Procedure and Artificial Neural Networks in the Modeling of Liquid Chromatographic Retention Times (tR) of Various Pesticides

(2008) S. Riahi et al.   ANALYTICAL LETTERS

3D-QSAR Studies on Chromone Derivatives as HIV-1 Protease Inhibitors: Application of Molecular Field Analysis

(2008) Patcharawee Nunthanavanit et al.   ARCHIV DER PHARMAZIE

Quantitative Structure Activity Relationship and Pharmacophore Studies of Adenosine Receptor A2BInhibitors

(2008) Tej Bhalla Joseph et al.   Chemical Biology & Drug Design

Prediction of inhibition of matrix metalloproteinase inhibitors based on the combination of Projection Pursuit Regression and Grid Search method

(2008) Hongying Du et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Prediction of molecular diffusivity of pure components into air: A QSPR approach

(2008) Mehdi Sattari et al.   CHEMOSPHERE

A new hybrid system of QSAR models for predicting bioconcentration factors (BCF)

(2008) Chunyan Zhao et al.   CHEMOSPHERE

QSRR Study of GC Retention Indices of Essential-Oil Compounds by Multiple Linear Regression with a Genetic Algorithm

(2008) Siavash Riahi et al.   CHROMATOGRAPHIA

Rapid toxicity prediction of organic chemicals to Chlorella vulgaris using quantitative structure–activity relationships methods

(2008) Binbin Xia et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

A novel quantitative structure–activity relationship method to predict the affinities of MT3 melatonin binding site

(2008) Hongying Du et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives

(2008) Asim Sattwa Mandal et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas based on the heuristic method, support vector machine and projection pursuit regression

(2008) Yongna Yuan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A Molecular‐Based Model for Prediction of Solubility of C60Fullerene in Various Solvents

(2008) Farhad Gharagheizi et al.   FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

Estimation of Aniline Point Temperature of Pure Hydrocarbons: A Quantitative Structure−Property Relationship Approach

(2008) Farhad Gharagheizi et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Discovery of metabolite features for the modelling and analysis of high-resolution NMR spectra

(2008) Hyun Woo Cho et al.   International Journal of Data Mining and Bioinformatics

3D-QSAR Investigation of Synthetic Antioxidant Chromone Derivatives by Molecular Field Analysis

(2008) Weerasak Samee et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Prediction of Fungicidal Activities of Rice Blast Disease Based on Least-Squares Support Vector Machines and Project Pursuit Regression

(2008) Hongying Du et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Serum metabolic profiling of abnormal savda by liquid chromatography/mass spectrometry

(2008) Peiyuan Yin et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors

(2008) Joseph Rebehmed et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of various benzodiazepine analogues of γ-secretase inhibitors

(2008) Tarnvir Sammi et al.   JOURNAL OF MOLECULAR MODELING

Prediction of retention indices of drugs based on immobilized artificial membrane chromatography using Projection Pursuit Regression and Local Lazy Regression

(2008) Hongying Du et al.   JOURNAL OF SEPARATION SCIENCE

Individual and simultaneous determinations of phenothiazine drugs using PCR, PLS and (OSC)-PLS multivariate calibration methods

(2008) Mohammad Karimi et al.   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

3D-QSAR Studies of Various Diaryl Urea Derivatives of Multi-targeted Receptor Tyrosine Kinase Inhibitors: Molecular Field Analysis Approach

(2008) Neha Kansal et al.   Letters in Drug Design & Discovery

Prediction of some important physical properties of sulfur compounds using quantitative structure–properties relationships

(2008) Farhad Gharagheizi et al.   MOLECULAR DIVERSITY

Prediction of the logarithmic of partition coefficients (log P) of some organic compounds by least square-support vector machine (LS-SVM)

(2008) Nasser Goudarzi et al.   MOLECULAR PHYSICS

How to select an optimal neural model of chemical reactivity?

(2008) Maciej Szaleniec et al.   NEUROCOMPUTING

Novel approaches to predict the retention of histidine-containing peptides in immobilized metal-affinity chromatography

(2008) Hongying Du et al.   PROTEOMICS

Prediction of atmospheric degradation data for POPs by gene expression programming

(2008) F. Luan et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Kinetic spectrophotometric determination of trace amounts of palladium by whole kinetic curve and a fixed time method using resazurine sulfide reaction

(2008) Ali Niazi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Quantitative Structure-Retention Relationship study of the constituents of saffron aroma in SPME-GC–MS based on the Projection Pursuit Regression method

(2008) Hongying Du et al.   TALANTA

QSAR Models for the Dermal Penetration of Polycyclic Aromatic Hydrocarbons Based on Gene Expression Programming

(2008) Tao Wang et al.   Quantitative structure-activity relationships & combinatorial science

Prediction of hERG Potassium Channel Blockade Using kNN-QSAR and Local Lazy Regression Methods

(2008) Sitarama B. Gunturi et al.   Quantitative structure-activity relationships & combinatorial science

QSPR Studies for Solubility Parameter by Means of Genetic Algorithm-Based Multivariate Linear Regression and Generalized Regression Neural Network

(2008) Farhad Gharagheizi   Quantitative structure-activity relationships & combinatorial science

Study of Nematic Transition Temperatures in Themotropic Liquid Crystal Using Heuristic Method and Radial Basis Function Neural Networks and Support Vector Machine

(2008) Zhiguo Gong et al.   Quantitative structure-activity relationships & combinatorial science

Prediction of Photolysis of PCDD/Fs Adsorbed to Spruce [Picea abies(L.) Karst.] Needle Surfaces Under Sunlight Irradiation Based on Projection Pursuit Regression

(2008) Yongna Yuan et al.   Quantitative structure-activity relationships & combinatorial science

Quantitative Structure-Activity Relationship Analysis of Some Thiourea Derivatives with Activities Against HIV-1 (IIIB)

(2008) Zu-Guang Li et al.   Quantitative structure-activity relationships & combinatorial science

QSAR study on estrogenic activity of structurally diverse compounds using generalized regression neural network

(2008) Li Ji et al.   Science in China. Series B, Chemistry

Quantitative structure activity relationship study on EC50 of anti-HIV drugs

(2007) Hongzong Si et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSPR analysis of air-to-blood distribution of volatile organic compounds

(2007) F. Luan et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Exploring three-dimensional quantitative structural activity relationship (3D-QSAR) analysis of SCH 66336 (Sarasar) analogues of farnesyltransferase inhibitors

(2007) Tabish Equbal et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors

(2007) J. Thomas Leonard et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

QSAR study of neuraminidase inhibitors based on heuristic method and radial basis function network

(2007) W.J. Lü et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Quantitative structure–activity relationship studies of a series of non-benzodiazepine structural ligands binding to benzodiazepine receptor

(2007) Binbin Xia et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of toxicity of nitrobenzenes using ab initio and least squares support vector machines

(2007) Ali Niazi et al.   JOURNAL OF HAZARDOUS MATERIALS

Simultaneous determination of vitamin B12 and its derivatives using some of multivariate calibration 1 (MVC1) techniques

(2007) Abdolraouf Samadi-Maybodi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Orthogonal signal correction–partial least squares method for simultaneous spectrophotometric determination of cypermethrin and tetramethrin

(2007) Ali Niazi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

A new molecular-based model for prediction of enthalpy of sublimation of pure components

(2007) Farhad Gharagheizi   THERMOCHIMICA ACTA

Prediction of the Watson Characterization Factor of Hydrocarbon Components from Molecular Properties

(2007) Farhad Gharagheizi et al.   Quantitative structure-activity relationships & combinatorial science

Prediction of Flash Point Temperature of Pure Components Using a Quantitative Structure–Property Relationship Model

(2007) Farhad Gharagheizi et al.   Quantitative structure-activity relationships & combinatorial science

Quantitative Structure-Activity Relationship Modeling of Triaminotriazine Drugs Based on Heuristic Method

(2007) Kunping Liu et al.   Quantitative structure-activity relationships & combinatorial science

DFT-Based QSAR Study of Valproic Acid and its Derivatives

(2007) Majid Hashemianzadeh et al.   Quantitative structure-activity relationships & combinatorial science