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

The Monte Carlo technique as a tool to predict LOAEL

(2016) Jovana B. Veselinović et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

How much successful are the medicinal chemists in modulation of SIRT1: A critical review

(2016) Ashwani Kumar et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Energy-Based Pharmacophore and Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) Modeling Combined with Virtual Screening To Identify Novel Small-Molecule Inhibitors of Silent Mating-Type Information Regulation 2 Homologue 1 (SIRT1)

(2016) Venkat Koushik Pulla 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

Monte Carlo method based QSAR modeling of maleimide derivatives as glycogen synthase kinase-3β inhibitors

(2015) Jelena V. Živković et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Application of SMILES Notation Based Optimal Descriptors in Drug Discovery and Design

(2015) Aleksandar Veselinovic et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors

(2014) Apilak Worachartcheewan et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR Models for Anti-Malarial Activity of 4-Aminoquinolines

(2014) Vijay Masand et al.   Current Computer-Aided Drug Design

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

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

QSAR Study of H1N1 Neuraminidase Inhibitors from Influenza a Virus

(2014) Apilak Worachartcheewan et al.   Letters in Drug Design & Discovery

QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method

(2014) Andrey A. Toropov et al.   MEDICINAL CHEMISTRY RESEARCH

QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea

(2013) Andrey A. Toropov et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium

(2013) Georgia Melagraki et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL

(2013) Aleksandar M. Veselinović et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method

(2013) Alla P. Toropova et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3

(2013) Jeremy S. Disch et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

CORAL: QSPR model of water solubility based on local and global SMILES attributes

(2012) Andrey A. Toropov et al.   CHEMOSPHERE

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

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

QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

(2011) Laverne M.A. Mullen et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

QSAR on aryl-piperazine derivatives with activity on malaria

(2011) Emmanuel Ibezim et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Medicinal Chemistry of Sirtuin Inhibitors

(2011) L. Chen   CURRENT MEDICINAL CHEMISTRY

QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

(2011) Juan Garro Martinez et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases

(2011) Javier García et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Mammalian Sirtuins: Biological Insights and Disease Relevance

(2010) Marcia C. Haigis et al.   Annual Review of Pathology-Mechanisms of Disease

Advances in computational methods to predict the biological activity of compounds

(2010) Chanin Nantasenamat et al.   Expert Opinion on Drug Discovery

Identification and characterization of novel sirtuin inhibitor scaffolds

(2009) Brandi D. Sanders et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design, synthesis, enzyme inhibition, and tumor cell growth inhibition of 2-anilinobenzamide derivatives as SIRT1 inhibitors

(2009) Takayoshi Suzuki et al.   BIOORGANIC & MEDICINAL CHEMISTRY

QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors

(2009) Partha Pratim Roy et al.   Chemical Biology & Drug Design

Bisnaphthalimidopropyl Derivatives as Inhibitors ofLeishmaniaSIR2 Related Protein 1

(2009) Joana Tavares et al.   ChemMedChem

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

(2009) Andrey Toropov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Novel Cambinol Analogs as Sirtuin Inhibitors: Synthesis, Biological Evaluation, and Rationalization of Activity

(2009) Federico Medda et al.   JOURNAL OF MEDICINAL CHEMISTRY

Novel 3-Arylideneindolin-2-ones as Inhibitors of NAD+-Dependent Histone Deacetylases (Sirtuins)

(2009) Kilian Huber et al.   JOURNAL OF MEDICINAL CHEMISTRY

Inhibition of Human Sirtuins by in Situ Generation of an Acetylated Lysine−ADP−Ribose Conjugate

(2009) Tomomi Asaba et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Discovery, In Vivo Activity, and Mechanism of Action of a Small-Molecule p53 Activator

(2008) Sonia Lain et al.   CANCER CELL

Thiobarbiturates as Sirtuin Inhibitors: Virtual Screening, Free-Energy Calculations, and Biological Testing

(2008) Urszula Uciechowska et al.   ChemMedChem

Salermide, a Sirtuin inhibitor with a strong cancer-specific proapoptotic effect

(2008) E Lara et al.   ONCOGENE