Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease

Challenges in Alzheimer Disease Drug Discovery and Development: The Role of Modeling, Simulation and Open Data

(2020) Daniela J Conrado et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer’s disease

(2020) Vinay Kumar et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Synthesis, In Silico and In Vitro Evaluation of Some Flavone Derivatives for Acetylcholinesterase and BACE-1 Inhibitory Activity

(2020) Thai-Son Tran et al.   MOLECULES

3D QSAR studies on amphiphilic indoles for antimycobacterial activity

(2020) Aparna Bahuguna et al.   JOURNAL OF BIOCHEMICAL AND MOLECULAR TOXICOLOGY

Design and development of multitarget-directed N-Benzylpiperidine analogs as potential candidates for the treatment of Alzheimer's disease

(2019) Piyoosh Sharma et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

(2019) Xin Yang et al.   CHEMICAL REVIEWS

QSAR Classification Models for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer’s Disease

(2019) Ignacio Ponzoni et al.   Scientific Reports

Novel Molecular Hybrids of N-Benzylpiperidine and 1,3,4-Oxadiazole as Multitargeted Therapeutics to Treat Alzheimer’s Disease

(2019) Piyoosh Sharma et al.   ACS Chemical Neuroscience

Ageing as a risk factor for neurodegenerative disease

(2019) Yujun Hou et al.   Nature Reviews Neurology

Have there been improvements in Alzheimer’s disease drug discovery over the past 5 years?

(2018) Ramón Cacabelos   Expert Opinion on Drug Discovery

Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition

(2018) Anju C.P. et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Machine Learning-based Virtual Screening and Its Applications to Alzheimer’s Drug Discovery: A Review

(2018) Kristy A. Carpenter et al.   CURRENT PHARMACEUTICAL DESIGN

2D-SAR and 3D-QSAR analyses for acetylcholinesterase inhibitors

(2017) Bing Niu et al.   MOLECULAR DIVERSITY

Drug treatments in Alzheimers disease

(2016) R. Briggs et al.   CLINICAL MEDICINE

Machine-learning approaches in drug discovery: methods and applications

(2015) Antonio Lavecchia   DRUG DISCOVERY TODAY

The rm2 metrics and regression through origin approach: Reliable and useful validation tools for predictive QSAR models (Commentary on ‘Is regression through origin useful in external validation of QSAR models?’)

(2014) Kunal Roy et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Benefits of statistical molecular design, covariance analysis, and reference models in QSAR: a case study on acetylcholinesterase

(2014) C. David Andersson et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

Electrotopological State Atom (E-State) Index in Drug Design, QSAR, Property Prediction and Toxicity Assessment

(2012) Kunal Roy et al.   Current Computer-Aided Drug Design

Structures of Human Acetylcholinesterase in Complex with Pharmacologically Important Ligands

(2012) Jonah Cheung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Searching for the Multi-Target-Directed Ligands against Alzheimer’s disease: Discovery of quinoxaline-based hybrid compounds with AChE, H3R and BACE 1 inhibitory activities

(2011) Wenhai Huang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of dual binding site acetylcholinesterase inhibitors identified by pharmacophore modeling and sequential virtual screening techniques

(2011) Shikhar Gupta et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors

(2011) Shikhar Gupta et al.   Molecular Informatics

Acetylcholinesterase: From 3D structure to function

(2010) Hay Dvir et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers

(2009) Jignesh Mungalpara et al.   JOURNAL OF MOLECULAR MODELING

Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor

(2009) Ashish Pandey et al.   MOLECULAR DIVERSITY

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

3D-QSAR CoMFA analysis of C5 substituted pyrrolotriazines as HER2 (ErbB2) inhibitors

(2007) Mahendra Awale et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING