Advances in quantitative structure–activity relationship models of anti-Alzheimer’s agents

Sirtuins as Novel Targets for Alzheimer's Disease and Other Neurodegenerative Disorders: Experimental and Genetic Evidence

(2017) Diego Albani et al.   JOURNAL OF ALZHEIMERS DISEASE

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

Low cerebrospinal fluid concentration of mitochondrial DNA in preclinical Alzheimer disease

(2013) Petar Podlesniy et al.   ANNALS OF NEUROLOGY

MicroRNA in Alzheimer’s disease: an exploratory study in brain, cerebrospinal fluid and plasma

(2013) Lynn M. Bekris et al.   BIOMARKERS

Novel BACE1 inhibitors with a non-acidic heterocycle at the P1′ position

(2013) Kenji Suzuki et al.   BIOORGANIC & MEDICINAL CHEMISTRY

TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

(2013) Feng Luan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents

(2013) Pravin Ambure et al.   BIOSYSTEMS

Multi-Target Inhibitors for Proteins Associated with Alzheimer: In Silico Discovery using Fragment-Based Descriptors

(2013) Alejandro Speck-Planche et al.   Current Alzheimer Research

Mammalian Target of Rapamycin (mTor) Mediates Tau Protein Dyshomeostasis

(2013) Zhi Tang et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Data Set Modelability by QSAR

(2013) Alexander Golbraikh et al.   Journal of Chemical Information and Modeling

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

Recent Progress in Understanding Activity Cliffs and Their Utility in Medicinal Chemistry

(2013) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

3D-QSAR studies of azaoxoisoaporphine, oxoaporphine, and oxoisoaporphine derivatives as anti-AChE and anti-AD agents by the CoMFA method

(2013) Yan-Ping Li et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Comprehensive 3D-QSAR and binding mode of BACE-1 inhibitors using R-group search and molecular docking

(2013) Dandan Huang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Exploring structural requirement and binding interactions of β-amyloid cleavage enzyme inhibitors using molecular modeling techniques

(2013) Tabassum Hossain et al.   MEDICINAL CHEMISTRY RESEARCH

Toward a general predictive QSAR model for gamma-secretase inhibitors

(2013) Subhash Ajmani et al.   MOLECULAR DIVERSITY

Fluid biomarkers in Alzheimer’s disease – current concepts

(2013) Christoffer Rosén et al.   Molecular Neurodegeneration

Inferring multi-target QSAR models with taxonomy-based multi-task learning

(2013) Lars Rosenbaum et al.   Journal of Cheminformatics

Developing Therapeutic Approaches to Tau, Selected Kinases, and Related Neuronal Protein Targets

(2013) V. M.-Y. Lee et al.   Cold Spring Harbor Perspectives in Medicine

The influence of R and S configurations of a series of amphetamine derivatives on quantitative structure–activity relationship models

(2012) Maíra A.C. Fresqui et al.   ANALYTICA CHIMICA ACTA

The MIA-QSAR Method for the Prediction of Bioactivities of Possible Acetylcholinesterase Inhibitors

(2012) Michelle Bitencourt et al.   ARCHIV DER PHARMAZIE

QSAR studies for prediction of cross-β sheet aggregate binding affinity and selectivity

(2012) Katryna Cisek et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Quantitative structure and bioactivity relationship study on human acetylcholinesterase inhibitors

(2012) Aixia Yan et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

In silico search for an endogenous anti-Alzheimer’s molecule — Screening amino acid metabolic pathways

(2012) Autumn R. Meek et al.   CANADIAN JOURNAL OF CHEMISTRY

Structure-Based Design and Synthesis of Benzothiazole Phosphonate Analogues with Inhibitors of Human ABAD-Aβ for Treatment of Alzheimer’s Disease

(2012) Koteswara R. Valasani et al.   Chemical Biology & Drug Design

3D MI-DRAGON: New Model for the Reconstruction of US FDA Drug- Target Network and Theoretical-Experimental Studies of Inhibitors of Rasagiline Derivatives for AChE

(2012) Francisco Prado-Prado et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

QSAR and Molecular Docking Techniques for the Discovery of Potent Monoamine Oxidase B Inhibitors: Computer-Aided Generation of New Rasagiline Bioisosteres

(2012) Alejandro Speck-Planche et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Simple Structure-Based Approach for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer’s Disease

(2012) Anthony F. Nastase et al.   Journal of Chemical Information and Modeling

Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?

(2012) Todd M. Martin et al.   Journal of Chemical Information and Modeling

Chemocentric Informatics Approach to Drug Discovery: Identification and Experimental Validation of Selective Estrogen Receptor Modulators as Ligands of 5-Hydroxytryptamine-6 Receptors and as Potential Cognition Enhancers

(2012) Rima Hajjo et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSAR and Pharmacophore Study of Dyrk1A Inhibitory Meridianin Analogs as Potential Agents for Treatment of Neurodegenerative Diseases

(2012) Sandip B. Bharate et al.   Medicinal Chemistry

New molecular scaffolds for the design of Alzheimer’s acetylcholinesterase inhibitors identified using ligand- and receptor-based virtual screening

(2012) Nitin Chitranshi et al.   MEDICINAL CHEMISTRY RESEARCH

Quantitative structure activity relationship analysis of aminoimidazoles as BACE-I inhibitors

(2012) Priti Jain et al.   MEDICINAL CHEMISTRY RESEARCH

Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of γ-secretase inhibitors

(2012) Prabu Manoharan et al.   MOLECULAR DIVERSITY

Molecular docking and receptor-specific 3D-QSAR studies of acetylcholinesterase inhibitors

(2012) Pran Kishore Deb et al.   MOLECULAR DIVERSITY

Hologram QSAR Models of 4-[(Diethylamino)methyl]-phenol Inhibitors of Acetyl/Butyrylcholinesterase Enzymes as Potential Anti-Alzheimer Agents

(2012) Simone Decembrino de Souza et al.   MOLECULES

β-arrestin 2 regulates Aβ generation and γ-secretase activity in Alzheimer's disease

(2012) Amantha Thathiah et al.   NATURE MEDICINE

Combined QSAR studies of inhibitor properties ofO-phosphorylated oximes toward serine esterases involved in neurotoxicity, drug metabolism and Alzheimer's disease

(2012) G.F. Makhaeva et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE)

(2012) Shu Liu et al.   BMC STRUCTURAL BIOLOGY

An efficient piecewise linear model for predicting activity of caspase-3 inhibitors

(2012) Loghman Firoozpour et al.   DARU-Journal of Pharmaceutical Sciences

Stopping a thief and killer: Alzheimer's disease crisis demands greater commitment to research

(2011) William Thies   Alzheimers & Dementia

3D QSAR CoMFA Study on Phenylthiazolylhydrazide (PTH) Derivataives as Tau Protein Aggregation Inhibitors

(2011) Hye-Ri Park et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

From Activity Cliffs to Target-Specific Scoring Models and Pharmacophore Hypotheses

(2011) Birte Seebeck et al.   ChemMedChem

On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design

(2011) Kunal Roy et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

A New Protocol for Predicting Novel GSK-3β ATP Competitive Inhibitors

(2011) Jiansong Fang et al.   Journal of Chemical Information and Modeling

The inevitable QSAR renaissance

(2011) Richard D. Cramer   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent β-secretase inhibitory leads

(2010) Afaf Al-Nadaf et al.   BIOORGANIC & MEDICINAL CHEMISTRY

3D QSAR study, synthesis, and in vitro evaluation of (+)-5-FBVM as potential PET radioligand for the vesicular acetylcholine transporter (VAChT)

(2010) Mitja Kovac et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design, synthesis, evaluation and QSAR analysis of N1-substituted norcymserine derivatives as selective butyrylcholinesterase inhibitors

(2010) Jun Takahashi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

3D-QSAR in Drug Design - A Review

(2010) Jitender Verma et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an example

(2010) Lívia Barros Salum et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies

(2010) Prabu Manoharan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Binding research on flavones as ligands of β-amyloid aggregates by fluorescence and their 3D-QSAR, docking studies

(2010) Yang Yang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors

(2010) Zaheer Ul Haq et al.   JOURNAL OF MOLECULAR MODELING

Discovery of Histamine H3 Antagonists for the Treatment of Cognitive Disorders and Alzheimer's Disease

(2010) J. D. Brioni et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines

(2010) Isela García et al.   MOLECULAR DIVERSITY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

Ligand-based 3D-QSAR Studies of Physostigmine Analogues as Acetylcholinesterase Inhibitors

(2009) Zaheer Ul-Haq et al.   Chemical Biology & Drug Design

A combinatorial feature selection approach to describe the QSAR of dual site inhibitors of acetylcholinesterase

(2009) Ebrahim Barzegari Asadabadi et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis, and Shape-Complementedin SilicoScreening Allow Access to Novel Influenza Neuraminidase Inhibitors

(2009) Areej M. Abu Hammad et al.   Journal of Chemical Information and Modeling

QSAR Studies on N-aryl Derivative Activity Towards Alzheimer’s Disease

(2009) Kamalakaran Anand Solomon et al.   MOLECULES

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)

(2009) J.C. Dearden et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Reviews: Current Concepts in Alzheimer's Disease: A Multidisciplinary Review

(2008) Ludovico Minati et al.   American Journal of Alzheimers Disease and Other Dementias

Ligands and Therapeutic Perspectives of Adenosine A2A Receptors

(2008) C. Diniz et al.   CURRENT PHARMACEUTICAL DESIGN

Serotonin 5-HT6 Receptor Antagonists for the Treatment of Alzheimers Disease

(2008) Werner Geldenhuys et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Receptor-Based Modeling and 3D-QSAR for a Quantitative Production of the Butyrylcholinesterase Inhibitors Based on Genetic Algorithm

(2008) Reaz Uddin et al.   Journal of Chemical Information and Modeling

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking

(2008) Sivaprakasam Prasanna et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An investigation of structurally diverse carbamates for acetylcholinesterase (AChE) inhibition using 3D-QSAR analysis

(2008) Kuldeep K. Roy et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

QSAR Models for Prediction of Glycogen Synthase Kinase‐3β Inhibitory Activity of Indirubin Derivatives

(2008) Viney Lather et al.   Quantitative structure-activity relationships & combinatorial science

Molecular modeling of histamine H3 receptor and QSAR studies on arylbenzofuran derived H3 antagonists

(2007) Siavoush Dastmalchi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Dual-specificity tyrosine(Y)-phosphorylation regulated kinase 1A-mediated phosphorylation of amyloid precursor protein: evidence for a functional link between Down syndrome and Alzheimer’s disease

(2007) Soo-Ryoon Ryoo et al.   JOURNAL OF NEUROCHEMISTRY