β-secretase inhibitors for Alzheimer’s disease: identification using pharmacoinformatics

Exploring pyrazolo[3,4-d]pyrimidine phosphodiesterase 1 (PDE1) inhibitors: a predictive approach combining comparative validated multiple molecular modelling techniques

(2017) Sk. Abdul Amin et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor

(2017) Christopher R. Ellis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington’s disease: A proposal to chemists!

(2016) Sk. Abdul Amin et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of New Human Malaria Parasite Plasmodium falciparum Dihydroorotate Dehydrogenase Inhibitors by Pharmacophore and Structure-Based Virtual Screening

(2016) Elumalai Pavadai et al.   Journal of Chemical Information and Modeling

Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)–A β-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer’s Disease

(2016) Jack D. Scott et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A  Pharmacodynamic Responses in Mice, Dogs, and Humans

(2015) P. C. May et al.   JOURNAL OF NEUROSCIENCE

Development of Energy-based Pharmacophore Model and Stepwise Virtual Screening of LRRK2 Inhibitors Through Molecular Dynamics and Mechanics

(2015) Sagar S. Bhayye et al.   Letters in Drug Design & Discovery

The amyloid hypothesis, time to move on: Amyloid is the downstream result, not cause, of Alzheimer's disease

(2014) David A. Drachman   Alzheimers & Dementia

BACE1 (β-secretase) inhibitors for the treatment of Alzheimer's disease

(2014) Arun K. Ghosh et al.   CHEMICAL SOCIETY REVIEWS

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

On the origin of Alzheimer's disease. Trials and tribulations of the amyloid hypothesis

(2013) Michael A. Castello et al.   AGEING RESEARCH REVIEWS

Discovery of pyrazole as C-terminus of selective BACE1 inhibitors

(2013) Yiquan Zou et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A stereoselective approach to peptidomimetic BACE1 inhibitors

(2013) Stefania Butini et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

In silico–based combinatorial pharmacophore modelling and docking studies of GSK-3β and GK inhibitors of Hippophae

(2013) Sushil Kumar Middha et al.   JOURNAL OF BIOSCIENCES

AZ-4217: A High Potency BACE Inhibitor Displaying Acute Central Efficacy in Different In Vivo Models and Reduced Amyloid Deposition in Tg2576 Mice

(2013) S. Eketjall et al.   JOURNAL OF NEUROSCIENCE

Rational heterodoxy: Cholesterol reformation of the amyloid doctrine

(2012) Michael A. Castello et al.   AGEING RESEARCH REVIEWS

DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets

(2012) Adrià Cereto-Massagué et al.   BIOINFORMATICS

Discovery of Novel Acyl Coenzyme A: Cholesterol Acyltransferase Inhibitors: Pharmacophore-Based Virtual Screening, Synthesis and Pharmacology

(2012) Mahesh T. Chhabria et al.   Chemical Biology & Drug Design

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

The diagnosis of mild cognitive impairment due to Alzheimer’s disease: Recommendations from the National Institute on Aging-Alzheimer’s Association workgroups on diagnostic guidelines for Alzheimer's disease

(2011) Marilyn S. Albert et al.   Alzheimers & Dementia

Computational Modeling of Substrate Specificity and Catalysis of the β-Secretase (BACE1) Enzyme

(2011) Arghya Barman et al.   BIOCHEMISTRY

Rational design and synthesis of aminopiperazinones as β-secretase (BACE) inhibitors

(2011) Gary Tresadern et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Further exploring rm2 metrics for validation of QSPR models

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

Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies

(2011) Mutasem O. Taha et al.   Journal of Chemical Information and Modeling

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

Effects of Heparin and Enoxaparin on APP Processing and Aβ Production in Primary Cortical Neurons from Tg2576 Mice

(2011) Hao Cui et al.   PLoS One

APP processing in Alzheimer's disease

(2011) Yun-wu Zhang et al.   Molecular Brain

3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors

(2010) Sugunadevi Sakkiah et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Pharmacophore mapping of arylamino-substituted benzo[b]thiophenes as free radical scavengers

(2010) Indrani Mitra et al.   JOURNAL OF MOLECULAR MODELING

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES