Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

Design and synthesis of potent and selective pyridazin-4(1H)-one-based PDE10A inhibitors interacting with Tyr683 in the PDE10A selectivity pocket

(2016) Masato Yoshikawa et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of novel potent imidazo[1,2-b]pyridazine PDE10a inhibitors

(2016) Sanath K. Meegalla et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of pyrazolopyrimidine phosphodiesterase 10A inhibitors for the treatment of schizophrenia

(2016) Izzat T. Raheem et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Multitarget Drug Discovery and Polypharmacology

(2016) Maria Laura Bolognesi et al.   ChemMedChem

Development of highly potent phosphodiesterase 10A (PDE10A) inhibitors: Synthesis and in vitro evaluation of 1,8-dipyridinyl- and 1-pyridinyl-substituted imidazo[1,5-a]quinoxalines

(2016) Sally Wagner et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Novel Adenosine Receptor Agonists That Exhibit Subtype Selectivity

(2016) Anthony Knight et al.   JOURNAL OF MEDICINAL CHEMISTRY

Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength

(2016) Elena Segala et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Real-World Perspective on Molecular Design

(2016) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Graphene oxide: a reusable and metal-free carbocatalyst for the one-pot synthesis of 2-amino-3-cyanopyridines in water

(2016) Dariush Khalili   TETRAHEDRON LETTERS

Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies

(2016) Katarina Nikolic et al.   Frontiers in Neuroscience

Loss of phosphodiesterase 10A expression is associated with progression and severity in Parkinson’s disease

(2015) Flavia Niccolini et al.   BRAIN

Aminobenzimidazoles and Structural Isomers as Templates for Dual-Acting Butyrylcholinesterase Inhibitors andhCB2R Ligands To Combat Neurodegenerative Disorders

(2015) Dominik Dolles et al.   ChemMedChem

Divergent Total Syntheses to Azafluor­anthene and Dehydroaporphine Alkaloids

(2015) Nisachon Khunnawutmanotham et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Targeting Apoptosis and Multiple Signaling Pathways with Icariside II in Cancer Cells

(2015) Muhammad Khan et al.   International Journal of Biological Sciences

DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

(2015) Thomas Sander et al.   Journal of Chemical Information and Modeling

Design, Synthesis, and Pharmacological Evaluation of 5,6-Disubstituted Pyridin-2(1H)-one Derivatives as Phosphodiesterase 10A (PDE10A) Antagonists

(2015) V. S. Prasadarao Lingam et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of a Novel Orally Bioavailable Phosphodiesterase 10A (PDE10A) Inhibitor with Efficacy in Animal Models of Schizophrenia.

(2015) José Manuel Bartolomé-Nebreda et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis

(2015) William D. Shipe et al.   JOURNAL OF MEDICINAL CHEMISTRY

Iron(III) phosphate as a green and reusable catalyst for the synthesis of 4,6-disubstituted 2-aminopyridine-3-carbonitriles

(2015) Mahbobeh Zadpour et al.   MONATSHEFTE FUR CHEMIE

FAF-Drugs3: a web server for compound property calculation and chemical library design

(2015) David Lagorce et al.   NUCLEIC ACIDS RESEARCH

Target prediction utilising negative bioactivity data covering large chemical space

(2015) Lewis H. Mervin et al.   Journal of Cheminformatics

Polypharmacology of small molecules targeting the ubiquitin–proteasome and ubiquitin-like systems

(2015) Ivano Amelio et al.   Oncotarget

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Adenosine A2A Receptor as a Drug Discovery Target

(2013) Manuel de Lera Ruiz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Polypharmacology – Foe or Friend?

(2013) Jens-Uwe Peters   JOURNAL OF MEDICINAL CHEMISTRY

Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application toXenopus laevisPhenotypic Readouts

(2013) Sonia Liggi et al.   Molecular Informatics

Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors

(2012) Essa Hu et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Design and Characterization of Optimized Adenosine A2A/A1 Receptor Antagonists for the Treatment of Parkinson's Disease

(2012) Brian C. Shook et al.   JOURNAL OF MEDICINAL CHEMISTRY

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Structural Basis for Allosteric Regulation of GPCRs by Sodium Ions

(2012) W. Liu et al.   SCIENCE

Ultrasound-promoted an efficient method for one-pot synthesis of 2-amino-4,6-diphenylnicotinonitriles in water: A rapid procedure without catalyst

(2012) Javad Safari et al.   ULTRASONICS SONOCHEMISTRY

Triazoloquinazolines as a novel class of phosphodiesterase 10A (PDE10A) inhibitors

(2011) Jan Kehler et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and biological activity of tricyclic cycloalkylimidazo-, pyrimido- and diazepinopurinediones

(2011) Anna Drabczyńska et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors

(2011) Michael S. Malamas et al.   JOURNAL OF MEDICINAL CHEMISTRY

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

Adenosine receptors and brain diseases: Neuroprotection and neurodegeneration

(2010) Catarina V. Gomes et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Adenosine A2A receptor agonists and PDE inhibitors: a synergistic multitarget mechanism discovered through systematic combination screening in B-cell malignancies

(2010) R. J. Rickles et al.   BLOOD

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pyrimidine Derivatives as Potent and Selective A3Adenosine Receptor Antagonists

(2010) Vicente Yaziji et al.   JOURNAL OF MEDICINAL CHEMISTRY

In-Silico Approaches to Multi-target Drug Discovery

(2010) Xiao Hua Ma et al.   PHARMACEUTICAL RESEARCH

Design, synthesis and biological evaluation of novel pyridine derivatives as anticancer agents and phosphodiesterase 3 inhibitors

(2009) Ashraf H. Abadi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

(2009) Mayako Michino et al.   NATURE REVIEWS DRUG DISCOVERY

Phosphodiesterase 10 inhibition reduces striatal excitotoxicity in the quinolinic acid model of Huntington's disease

(2009) Carmela Giampà et al.   NEUROBIOLOGY OF DISEASE

Assessment of the blood–brain barrier in CNS drug discovery

(2009) Phil Jeffrey et al.   NEUROBIOLOGY OF DISEASE

2-Amino-6-furan-2-yl-4-substituted Nicotinonitriles as A2AAdenosine Receptor Antagonists

(2008) Monica Mantri et al.   JOURNAL OF MEDICINAL CHEMISTRY

Preclinical Characterization of Selective Phosphodiesterase 10A Inhibitors: A New Therapeutic Approach to the Treatment of Schizophrenia

(2008) C. J. Schmidt et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE

Adenosine in the central nervous system: release mechanisms and extracellular concentrations

(2003) Serena Latini et al.   JOURNAL OF NEUROCHEMISTRY