Computer simulation to identify selective inhibitor for human phosphodiesterase10A

Tin(II) triflate Catalysed Synthesis of 3-Methyleneisoindolin-1-ones

(2019) Simmi Sharma et al.   ChemistrySelect

The phosphodiesterase 10 inhibitor papaverine exerts anti-inflammatory and neuroprotective effects via the PKA signaling pathway in neuroinflammation and Parkinson’s disease mouse models

(2019) Yu-Young Lee et al.   Journal of Neuroinflammation

Pathological role of a point mutation (T315I) in BCR-ABL1 protein-A computational insight

(2017) Vidya Rajendran et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Molecular dynamics-based analyses of the structural instability and secondary structure of the fibrinogen gamma chain protein with the D356V mutation

(2016) Shabana Kouser Ali et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural analysis of oncogenic mutation of isocitrate dehydrogenase 1

(2016) Vidya Rajendran   Molecular BioSystems

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

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

Torsion Angle Preferences in Druglike Chemical Space: A Comprehensive Guide

(2013) Christin Schärfer et al.   JOURNAL OF MEDICINAL CHEMISTRY

A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function

(2012) Nadine Schneider et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Current Landscape of Phosphodiesterase 10A (PDE10A) Inhibition

(2012) Thomas A. Chappie et al.   JOURNAL OF MEDICINAL CHEMISTRY

Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia

(2011) Christopher J. Helal et al.   JOURNAL OF MEDICINAL CHEMISTRY

Protein stability, flexibility and function

(2010) Kaare Teilum et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Discovery of Imidazo[1,5-a]pyrido[3,2-e]pyrazines as a New Class of Phosphodiesterase 10A Inhibitiors

(2010) Norbert Höfgen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites

(2010) Peter Schmidtke et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cross-linking of protein crystals as an aid in the generation of binary protein–ligand crystal complexes, exemplified by the human PDE10a–papaverine structure

(2009) Ole Andreas Andersen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia†† Coordinates of the PDE10A crystal structures have been deposited in the Protein Data Bank for compound 1 (3HQW), 2 (3HQY), 3 (3HQW) and 9 (3HR1).

(2009) Patrick R. Verhoest et al.   JOURNAL OF MEDICINAL CHEMISTRY

Towards an Integrated Description of Hydrogen Bonding and Dehydration: Decreasing False Positives in Virtual Screening with the HYDE Scoring Function

(2008) Ingo Reulecke et al.   ChemMedChem

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Recommendations for evaluation of computational methods

(2008) Ajay N. Jain et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN