Innovative computer-aided methods for the discovery of new kinase ligands

QSAR studies in the discovery of novel type-II diabetic therapies

(2015) Areej Abuhammad et al.   Expert Opinion on Drug Discovery

Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors

(2015) Nour Jamal Jaradat et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Tyrosine Kinase Inhibitors and Diabetes: A Novel Treatment Paradigm?

(2015) Athanasios Fountas et al.   TRENDS IN ENDOCRINOLOGY AND METABOLISM

Discovery of nanomolar phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis

(2014) Mutasem O. Taha et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators

(2014) Mutasem O. Taha et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exploiting polypharmacology for drug target deconvolution

(2014) Taranjit Singh Gujral et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Advances in kinase targeting: current clinical use and clinical trials

(2014) Mathias Rask-Andersen et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Kinase Drug Discovery – What’s Next in the Field?

(2013) Philip Cohen et al.   ACS Chemical Biology

The Druggable Genome: Evaluation of Drug Targets in Clinical Trials Suggests Major Shifts in Molecular Class and Indication

(2013) Mathias Rask-Andersen et al.   Annual Review of Pharmacology and Toxicology

Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field

(2013) S.F. Sousa et al.   CURRENT MEDICINAL CHEMISTRY

Elaborate Ligand-Based Modeling Coupled with Multiple Linear Regression and k Nearest Neighbor QSAR Analyses Unveiled New Nanomolar mTOR Inhibitors

(2013) Mohammad A. Khanfar et al.   Journal of Chemical Information and Modeling

Screening efficient BH3-mimetics to hBcl-B by means of peptidodynmimetic method

(2013) Dakshinamurthy Sivakumar et al.   Molecular BioSystems

New anti-inflammatory targets for chronic obstructive pulmonary disease

(2013) Peter J. Barnes   NATURE REVIEWS DRUG DISCOVERY

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Targeting nuclear kinases in cancer: Development of cell cycle kinase inhibitors

(2013) Todd M. Pitts et al.   PHARMACOLOGY & THERAPEUTICS

Structural Biology and Drug Discovery of Difficult Targets: The Limits of Ligandability

(2012) Sachin Surade et al.   CHEMISTRY & BIOLOGY

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

(2012) Xuan-Yu Meng et al.   Current Computer-Aided Drug Design

Going further than Lipinski's rule in drug design

(2012) W Patrick Walters   Expert Opinion on Drug Discovery

Activity-based kinase profiling of approved tyrosine kinase inhibitors

(2012) Daisuke Kitagawa et al.   GENES TO CELLS

Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors

(2012) Mahmoud A. Al-Sha’er et al.   JOURNAL OF MOLECULAR MODELING

Kinase inhibitors: a new class of antirheumatic drugs

(2012) Vasileios Kyttaris   Drug Design Development and Therapy

Elaborate ligand-based modeling and subsequent synthetic exploration unveil new nanomolar Ca2+/calmodulin-dependent protein kinase II inhibitory leads

(2011) Rand Shahin et al.   BIOORGANIC & MEDICINAL CHEMISTRY

From Activity Cliffs to Target-Specific Scoring Models and Pharmacophore Hypotheses

(2011) Birte Seebeck et al.   ChemMedChem

Docking-Based Comparative Intermolecular Contacts Analysis as New 3-D QSAR Concept for Validating Docking Studies and in Silico Screening: NMT and GP Inhibitors as Case Studies

(2011) Mutasem O. Taha et al.   Journal of Chemical Information and Modeling

Rational Design of New Class of BH3-Mimetics As Inhibitors of the Bcl-xLProtein

(2011) Marta Pinto et al.   Journal of Chemical Information and Modeling

Elaborate ligand-based modeling reveal new submicromolar Rho kinase inhibitors

(2011) Rand Shahin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Trends in the exploitation of novel drug targets

(2011) Mathias Rask-Andersen et al.   NATURE REVIEWS DRUG DISCOVERY

Global Dynamics of Proteins: Bridging Between Structure and Function

(2010) Ivet Bahar et al.   Annual Review of Biophysics

QM/MM Approaches in Medicinal Chemistry Research

(2010) Lochana Menikarachchi et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay

(2010) Mahmoud A. Al-Sha’er et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Elaborate Ligand-Based Modeling Reveals New Nanomolar Heat Shock Protein 90α Inhibitors

(2010) Mahmoud A. Al-Sha’er et al.   Journal of Chemical Information and Modeling

Recent advances in computer-aided drug design

(2009) C. M. Song et al.   BRIEFINGS IN BIOINFORMATICS

Computational Intelligence Methods for Docking Scores

(2009) David Hecht et al.   Current Computer-Aided Drug Design

Targeting protein kinases for the development of anti-inflammatory drugs

(2009) Philip Cohen   CURRENT OPINION IN CELL BIOLOGY

Pharmacophore Modeling, Quantitative Structure−Activity Relationship Analysis, and Shape-Complementedin SilicoScreening Allow Access to Novel Influenza Neuraminidase Inhibitors

(2009) Areej M. Abu Hammad et al.   Journal of Chemical Information and Modeling

Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins?

(2009) Pablo Englebienne et al.   Journal of Chemical Information and Modeling

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

(2009) Sebastian G. Rohrer et al.   Journal of Chemical Information and Modeling

Crystal contacts as nature's docking solutions

(2009) Evgeny Krissinel   JOURNAL OF COMPUTATIONAL CHEMISTRY

StoneHinge: Hinge prediction by network analysis of individual protein structures

(2009) Kevin S. Keating et al.   PROTEIN SCIENCE

Application of 3D Zernike descriptors to shape-based ligand similarity searching

(2009) Vishwesh Venkatraman et al.   Journal of Cheminformatics

Limitations and lessons in the use of X-ray structural information in drug design

(2008) A DAVIS et al.   DRUG DISCOVERY TODAY

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

(2008) Andrew C. Good et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Community benchmarks for virtual screening

(2008) John J. Irwin   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Pharmacophore Modeling, Quantitative Structure–Activity Relationship Analysis, and in Silico Screening Reveal Potent Glycogen Synthase Kinase-3β Inhibitory Activities for Cimetidine, Hydroxychloroquine, and Gemifloxacin

(2008) Mutasem O. Taha et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Advances in the Development of Multi-Kinase Inhibitors

(2008) Martin Krug et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY