Novel AChE and BChE inhibitors using combined virtual screening, text mining and in vitro binding assays

The signaling pathway of dopamine D2 receptor (D2R) activation using normal mode analysis (NMA) and the construction of pharmacophore models for D2R ligands

(2016) Ramin Ekhteiari Salmas et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models

(2016) Roberto Todeschini et al.   Journal of Chemical Information and Modeling

Binding Interactions of Dopamine and Apomorphine in D2High and D2Low States of Human Dopamine D2 Receptor Using Computational and Experimental Techniques

(2015) Serdar Durdagi et al.   ACS Chemical Neuroscience

Homology modelling and molecular docking of MDR1 with chemotherapeutic agents in non-small cell lung cancer

(2015) Syed Subhani et al.   BIOMEDICINE & PHARMACOTHERAPY

Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecules based inhibitors against metallothionein-III to study Alzheimer’s disease

(2015) Sudeep Roy et al.   METHODS

Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment

(2013) Xiaohua Zhang et al.   Journal of Chemical Information and Modeling

Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

(2013) Lei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cholinergic basal forebrain atrophy predicts amyloid burden in Alzheimer's disease

(2013) Stefan Teipel et al.   NEUROBIOLOGY OF AGING

Therapeutics of Alzheimer's disease: Past, present and future

(2013) R. Anand et al.   NEUROPHARMACOLOGY

Electrophilicity: the “dark-side” of indole chemistry

(2013) Marco Bandini   ORGANIC & BIOMOLECULAR CHEMISTRY

Computational drug discovery

(2012) Si-sheng Ou-Yang et al.   ACTA PHARMACOLOGICA SINICA

The economics of mild cognitive impairment

(2012) Pei-Jung Lin et al.   Alzheimers & Dementia

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

(2012) Xuan-Yu Meng 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

Statistical analysis, trial design and duration in Alzheimer's disease clinical trials: a review

(2011) P. A. Thompson et al.   INTERNATIONAL PSYCHOGERIATRICS

The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling

(2011) Jianing Li et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Indole synthesis: a review and proposed classification

(2011) Douglass F. Taber et al.   TETRAHEDRON

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Constant pressure ab initio molecular dynamics with discrete variable representation basis sets

(2010) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking

(2010) Tingjun Hou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Acetylcholinesterase Inhibitors as Disease-Modifying Therapies for Alzheimers Disease

(2008) D. Munoz-Torrero   CURRENT MEDICINAL CHEMISTRY

Treatment Options in Alzheimer’s Disease: Maximizing Benefit, Managing Expectations

(2008) Martin R. Farlow et al.   DEMENTIA AND GERIATRIC COGNITIVE DISORDERS