Use of Simplified Molecular Input Line Entry System and molecular graph based descriptors in prediction and design of pancreatic lipase inhibitors

The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

(2017) Andrey A. Toropov et al.   MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS

Monte Carlo method based QSAR modelling of natural lipase inhibitors using hybrid optimal descriptors

(2017) A. Kumar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors

(2017) V. Prachayasittikul et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Use of the Monte Carlo Method for OECD Principles-Guided QSAR Modeling of SIRT1 Inhibitors

(2016) Ashwani Kumar et al.   ARCHIV DER PHARMAZIE

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

Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy of myasthenia gravis

(2016) Dušan Sokolović et al.   STRUCTURAL CHEMISTRY

Obesity: A Review of Pathogenesis and Management Strategies

(2016) Brinderjit Kaila et al.   CANADIAN JOURNAL OF GASTROENTEROLOGY

Microwave-assisted synthesis of some new coumarin derivatives including 1,2,4-triazol-3-one and investigation of their biological activities

(2015) Bahittin Kahveci et al.   Chemistry of Heterocyclic Compounds

On a simple approach for determining applicability domain of QSAR models

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

Phenolic profiles of 20 Canadian lentil cultivars and their contribution to antioxidant activity and inhibitory effects on α-glucosidase and pancreatic lipase

(2015) Bing Zhang et al.   FOOD CHEMISTRY

Synthesis of some novel heterocylic compounds derived from 2-[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]acetohydrazide and investigation of their lipase andα-glucosidase inhibition

(2015) Olcay Bekircan et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Polyphenolic Compounds as Pancreatic Lipase Inhibitors

(2015) Tina Buchholz et al.   PLANTA MEDICA

Simplified molecular input line entry system-based: QSAR modelling for MAP kinase-interacting protein kinase (MNK1)

(2015) S. Begum et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Linear and non-linear modelling of the cytotoxicity of TiO2and ZnO nanoparticles by empirical descriptors

(2015) E. Papa et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

(2015) A.P. Toropova et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Current situation on the availability of nanostructure–biological activity data

(2015) C. Oksel et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Monte Carlo QSAR models for predicting organophosphate inhibition of acetycholinesterase

(2015) J.B. Veselinović et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Synthesis of Some New 1,2,4-Triazole Derivatives Starting from 3-(4-Chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol with Anti-Lipase and Anti-Urease Activities

(2014) Olcay Bekircan et al.   ARCHIV DER PHARMAZIE

Optimization of pancreatic lipase inhibition by Cudrania tricuspidata fruits using response surface methodology

(2014) Ji Yeon Jeong et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method

(2014) Alla P. Toropova et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Intsia palembanica wood extracts and its isolated compounds as Propionibacterium acnes lipase inhibitor

(2014) Irmanida Batubara et al.   JOURNAL OF WOOD SCIENCE

Rapid synthesis and lipase inhibition activity of some new benzimidazole and perimidine derivatives

(2014) E. Menteşe et al.   RUSSIAN JOURNAL OF BIOORGANIC CHEMISTRY

Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2

(2014) P. Ganga Raju Achary   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Hollow fiber based affinity selection combined with high performance liquid chromatography–mass spectroscopy for rapid screening lipase inhibitors from lotus leaf

(2013) Yi Tao et al.   ANALYTICA CHIMICA ACTA

Microwave-Assisted Synthesis and Biological Evaluation of Some Benzimidazole Derivatives Containing a 1,2,4-Triazol Ring

(2013) Emre Menteşe et al.   ARCHIV DER PHARMAZIE

Chemical Graphs, Molecular Matrices and Topological Indices in Chemoinformatics and Quantitative Structure-Activity Relationships§

(2013) Ovidiu Ivanciuc   Current Computer-Aided Drug Design

Phenolic compounds with pancreatic lipase inhibitory activity from Korean yam (Dioscorea opposita)

(2013) Min Hye Yang et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Microwave-assisted synthesis of new benzimidazole derivatives with lipase inhibition activity

(2013) Emre Menteşe et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

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

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

In vitroinvestigation of the potential health benefits of wild Mediterranean dietary plants as anti-obesity agents withα-amylase and pancreatic lipase inhibitory activities

(2013) Mariangela Marrelli et al.   JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE

Pancreatic Lipase Inhibitory Gallotannins from Galla Rhois with Inhibitory Effects on Adipocyte Differentiation in 3T3-L1 Cells

(2013) O Jun Kwon et al.   MOLECULES

Anti-obesity effects of galangin, a pancreatic lipase inhibitor in cafeteria diet fed female rats

(2013) Shiv Kumar et al.   PHARMACEUTICAL BIOLOGY

Inhibitors of α-glucosidase, α-amylase and lipase from Chrysanthemum morifolium

(2013) Nguyen Thi Luyen et al.   Phytochemistry Letters

Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction

(2013) T. Ferrari et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Inhibitory effects of litchi (Litchi chinensis Sonn.) flower-water extracts on lipase activity and diet-induced obesity

(2013) Yi-Hsieng Samuel Wu et al.   Journal of Functional Foods

SMILES-Based QSAR Models for the Calcium Channel-Antagonistic Effect of 1,4-Dihydropyridines

(2012) Aleksandar M. Veselinović et al.   ARCHIV DER PHARMAZIE

A new pancreatic lipase inhibitor from Broussonetia kanzinoki

(2012) Jong Hoon Ahn et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Substrate-like water soluble lipase inhibitors from Filipendula kamtschatica

(2012) Eisuke Kato et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Phenolic compounds and plant extracts as potential natural anti-obesity substances

(2012) Thérèse Sergent et al.   FOOD CHEMISTRY

Identification of hydroxychavicol and its dimers, the lipase inhibitors contained in the Indonesian spice, Eugenia polyantha

(2012) Eisuke Kato et al.   FOOD CHEMISTRY

Inhibition of Gastrointestinal Lipolysis by Green Tea, Coffee, and Gomchui (Ligularia fischeri) Tea Polyphenols during Simulated Digestion

(2012) Kwang Hyun Cha et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Polyphenols Extracted from Black Tea (Camellia sinensis) Residue by Hot-Compressed Water and Their Inhibitory Effect on Pancreatic Lipasein vitro

(2012) Naoki Yuda et al.   JOURNAL OF FOOD SCIENCE

Anti-hyperlipidemic constituents from the bark of Shorea roxburghii

(2012) Toshio Morikawa et al.   Journal of Natural Medicines

Polyphenolic constituents from the aerial parts of Thymus quinquecostatus var. japonica collected on ulleung island

(2012) In-Chul Lee et al.   Journal of the Korean Society for Applied Biological Chemistry

Inhibition of pancreatic lipase by berberine and dihydroberberine: an investigation by docking simulation and experimental validation

(2012) Mohammad Mohammad et al.   MEDICINAL CHEMISTRY RESEARCH

QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

(2012) Paola Gramatica et al.   Molecular Informatics

Pancreatic Lipase Inhibitory Activity of Phlorotannins Isolated fromEisenia bicyclis

(2012) Sung-Hwan Eom et al.   PHYTOTHERAPY RESEARCH

Antihyperlipidemic Components ofCassia auriculataAerial Parts: Identification ThroughIn VitroStudies

(2012) Solomon Habtemariam   PHYTOTHERAPY RESEARCH

The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method

(2012) Andrey A. Toropov et al.   STRUCTURAL CHEMISTRY

Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

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

Further exploring rm2 metrics for validation of QSPR models

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

CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain

(2011) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Inhibitory Effects of Muscadine Anthocyanins on α-Glucosidase and Pancreatic Lipase Activities

(2011) Qi You et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

(2011) A. P. Toropova et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Antiobesity and lipid lowering effects of Glycyrrhiza chalcones: Experimental and computational studies

(2011) Rahul B. Birari et al.   PHYTOMEDICINE

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Medicinal Flowers. Part 29. Acylated Oleanane-Type Triterpene Bisdesmosides: Perennisaponins G, H, I, J, K, L, and M with Pancreatic Lipase Inhibitory Activity from the Flowers ofBellis perennis

(2010) Toshio Morikawa et al.   HELVETICA CHIMICA ACTA

Pancreatic Lipase Inhibition by C-Glycosidic Flavones Isolated from Eremochloa ophiuroides

(2010) Eun Mi Lee et al.   MOLECULES

A lipase inhibitor monoterpene and monoterpene glycosides from Monarda punctata

(2010) Keiko Yamada et al.   PHYTOCHEMISTRY

New Isoprenylated 2-Arylbenzofurans and Pancreatic Lipase Inhibitory Constituents from Artocarpus nitidus

(2009) Ting Zhao et al.   CHEMISTRY & BIODIVERSITY

Acylated Oleanane-Type Triterpene Saponins with Acceleration of Gastrointestinal Transit and Inhibitory Effect on Pancreatic Lipase from Flower Buds of Chinese Tea Plant (Camellia sinensis)

(2009) Masayuki Yoshikawa et al.   CHEMISTRY & BIODIVERSITY

Suppressive effects of the marine carotenoids, fucoxanthin and fucoxanthinol on triglyceride absorption in lymph duct-cannulated rats

(2009) Megumi Matsumoto et al.   EUROPEAN JOURNAL OF NUTRITION

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

A new pancreatic lipase inhibitor isolated from the roots of Actinidia arguta

(2008) Dae Sik Jang et al.   ARCHIVES OF PHARMACAL RESEARCH

Cetilistat (ATL-962), a Novel Pancreatic Lipase Inhibitor, Ameliorates Body Weight Gain and Improves Lipid Profiles in Rats

(2008) Y. Yamada et al.   HORMONE AND METABOLIC RESEARCH

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

(2008) Gerrit Schüürmann et al.   Journal of Chemical Information and Modeling

Exploring the impact of size of training sets for the development of predictive QSAR models

(2007) Partha Pratim Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS