4.3 Article

Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A2A antagonists/MAO-B inhibitors

Related references

Note: Only part of the references are listed.
Article Chemistry, Medicinal

Strategy To Discover Diverse Optimal Molecules in the Small Molecule Universe

Chetan Rupakheti et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

Article Biochemistry & Molecular Biology

Estimation of influential points in any data set from coefficient of determination and its leave-one-out cross-validated counterpart

Gergely Toth et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)

Article Chemistry, Medicinal

Dual Targeting of Adenosine A2A Receptors and Monoamine Oxidase B by 4H-3,1-Benzothiazin-4-ones

Anne Stoessel et al.

JOURNAL OF MEDICINAL CHEMISTRY (2013)

Article Biochemistry & Molecular Biology

Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

Alejandro Speck-Planche et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2012)

Review Automation & Control Systems

A review of variable selection methods in Partial Least Squares Regression

Tahir Mehmood et al.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2012)

Article Chemistry, Medicinal

Comparative Studies on Some Metrics for External Validation of QSPR Models

Kunal Roy et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)

Article Biochemistry & Molecular Biology

Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors

Karnati Konda Reddy et al.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2012)

Article Chemistry, Medicinal

Exploring Activity Cliffs in Medicinal Chemistry Miniperspective

Dagmar Stumpfe et al.

JOURNAL OF MEDICINAL CHEMISTRY (2012)

Review Chemistry, Medicinal

Hybrid-Based Multi-Target Ligands for the Treatment of Alzheimer's Disease

Angela Rampa et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2011)

Review Biochemistry & Molecular Biology

Novel therapy in Parkinson's disease: adenosine A2A receptor antagonists

Nikoletta Szabo et al.

EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2011)

Review Pharmacology & Pharmacy

Dual inhibition: a novel promising pharmacological approach for different disease conditions

Sazal Patyar et al.

JOURNAL OF PHARMACY AND PHARMACOLOGY (2011)

Article Biochemistry & Molecular Biology

Molecular dynamics directed CoMFA studies on carbocyclic neuraminidase inhibitors

Swapnil Chavan et al.

MOLECULAR DIVERSITY (2011)

Article Multidisciplinary Sciences

Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation

Guillaume Lebon et al.

NATURE (2011)

Review Neurosciences

The emergence of designed multiple ligands for neurodegenerative disorders

Werner J. Geldenhuys et al.

PROGRESS IN NEUROBIOLOGY (2011)

Review Neurosciences

MULTIMODAL DRUGS AND THEIR FUTURE FOR ALZHEIMER'S AND PARKINSON'S DISEASE

Cornelis J. Van der Schyf et al.

MONOAMINE OXIDASES AND THEIR INHIBITORS (2011)

Review Chemistry, Medicinal

3D-QSAR in Drug Design - A Review

Jitender Verma et al.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2010)

Article Biochemistry & Molecular Biology

Potentiation of Ligand Binding through Cooperative Effects in Monoamine Oxidase B

Daniele Bonivento et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2010)

Article Chemistry, Physical

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Medicinal

QSAR studies on CCR2 antagonists with chiral sensitive hologram descriptors

Pramod C. Nair et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2008)

Article Biochemistry & Molecular Biology

Inhibition of monoamine oxidase B by selected benzimidazole and caffeine analogues

Deidre van den Berg et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2007)

Review Neurosciences

Targeting adenosine A2A receptors in Parkinson's disease

Michael A. Schwarzschild et al.

TRENDS IN NEUROSCIENCES (2006)

Article Chemistry, Medicinal

Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

Richard A. Friesner et al.

JOURNAL OF MEDICINAL CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

Steven L. Dixon et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2006)

Article Biochemistry & Molecular Biology

Inhibition of monoamine oxidase B by analogues of the adenosine A2A receptor antagonist (E)-8-(3-chlorostyryl)caffeine (CSC)

N Vlok et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

PHASE: A novel approach to pharmacophore modeling and 3D database searching

Steven L. Dixon et al.

CHEMICAL BIOLOGY & DRUG DESIGN (2006)

Review Clinical Neurology

Present and future drug treatment for Parkinson's disease

AHV Schapira

JOURNAL OF NEUROLOGY NEUROSURGERY AND PSYCHIATRY (2005)

Article Biochemical Research Methods

Beware of q(2)!

A Golbraikh et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2002)