Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies

Machine learning in chemoinformatics and drug discovery

(2018) Yu-Chen Lo et al.   DRUG DISCOVERY TODAY

Kinase inhibitors: the road ahead

(2018) Fleur M. Ferguson et al.   NATURE REVIEWS DRUG DISCOVERY

Elucidation of the catalytic mechanism of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase using QM/MM calculations

(2018) Nathjanan Jongkon et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

(2017) Jeremy Ash et al.   Journal of Chemical Information and Modeling

Small-molecule kinase inhibitors: an analysis of FDA-approved drugs

(2016) Peng Wu et al.   DRUG DISCOVERY TODAY

Ligand-based and e-pharmacophore modeling, 3D-QSAR and hierarchical virtual screening to identify dual inhibitors of spleen tyrosine kinase (Syk) and janus kinase 3 (JAK3)

(2016) Maninder Kaur et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Synthesis and biological evaluation of di-aryl urea derivatives as c-Kit inhibitors

(2015) Séverine Ravez et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

(2015) D. L. J. Alexander et al.   Journal of Chemical Information and Modeling

Recent advances in the structural library of functionalized quinazoline and quinazolinone scaffolds: Synthetic approaches and multifarious applications

(2014) Imtiaz Khan et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Current and emerging opportunities for molecular simulations in structure-based drug design

(2014) Julien Michel   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel 2-chloro-4-anilino-quinazoline derivatives as EGFR and VEGFR-2 dual inhibitors

(2013) Maria Letícia de Castro Barbosa et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series

(2013) Kelly L. Damm-Ganamet et al.   Journal of Chemical Information and Modeling

Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

(2013) Nusret Duygu Yilmazer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Synthesis, characterization, screening and docking analysis of 4-anilinoquinazoline derivatives as tyrosine kinase inhibitors

(2012) Shuang Lü et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and Structure–Activity Relationships of (Aryloxy)quinazoline Ureas as Novel, Potent, and Selective Vascular Endothelial Growth Factor Receptor-2 Inhibitors

(2012) Antonio Garofalo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Large-Scale QSAR in Target Prediction and Phenotypic HTS Assessment

(2012) Jeremy L. Jenkins   Molecular Informatics

Finding the sweet spot: the role of nature and nurture in medicinal chemistry

(2012) Michael M. Hann et al.   NATURE REVIEWS DRUG DISCOVERY

Evaluating the enthalpic contribution to ligand binding using QM calculations: effect of methodology on geometries and interaction energies

(2012) Duangkamol Gleeson et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Impact of aryloxy-linked quinazolines: A novel series of selective VEGFR-2 receptor tyrosine kinase inhibitors

(2011) Antonio Garofalo et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Activity Prediction of Some Nontested Anticancer Compounds Using GA-Based PLS Regression Models

(2011) Sisir Nandi et al.   Chemical Biology & Drug Design

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

(2011) Ying Yang et al.   Journal of Chemical Information and Modeling

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Molecular obesity, potency and other addictions in drug discovery

(2011) Michael M. Hann   MedChemComm

Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes

(2010) Eva Stjernschantz et al.   BIOPHYSICAL JOURNAL

Cell Signaling by Receptor Tyrosine Kinases

(2010) Mark A. Lemmon et al.   CELL

Quantum Mechanical Methods for Drug Design

(2010) Ting Zhou et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design

(2010) Xiaohua Zhang et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evaluating Molecular Mechanical Potentials for Helical Peptides and Proteins

(2010) Erik J. Thompson et al.   PLoS One

Quantum mechanical effect in protein–ligand interaction

(2009) Ying-Qi Jing et al.   Expert Opinion on Drug Discovery

QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena?

(2009) M. Paul Gleeson et al.   Journal of Chemical Information and Modeling

QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors

(2009) M. Paul Gleeson et al.   Journal of Chemical Information and Modeling

Benchmarking pKaPrediction Methods for Residues in Proteins

(2008) Courtney L. Stanton et al.   Journal of Chemical Theory and Computation