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

Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies

(2013) Alfonso T. García-Sosa   Journal of Chemical Information and Modeling

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

The active conformation of human glucokinase is not altered by allosteric activators

(2011) Pierre Petit et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

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

Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies

(2010) Thomas Steinbrecher et al.   CURRENT MEDICINAL CHEMISTRY

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

Virtual screening with AutoDock: theory and practice

(2010) Sandro Cosconati et al.   Expert Opinion on Drug Discovery

Tackling the challenges posed by target flexibility in drug design

(2010) Christian Beier et al.   Expert Opinion on Drug Discovery

Crystal structure of bacterial RNA polymerase bound with a transcription inhibitor protein

(2010) Shunsuke Tagami et al.   NATURE

Efficient Drug Lead Discovery and Optimization

(2009) William L. Jorgensen   ACCOUNTS OF CHEMICAL RESEARCH

The design and optimization of a series of 2-(pyridin-2-yl)-1H-benzimidazole compounds as allosteric glucokinase activators

(2009) Keiji Takahashi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery of novel 2-(pyridine-2-yl)-1H-benzimidazole derivatives as potent glucokinase activators

(2009) Makoto Ishikawa et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators

(2009) Morihiro Mitsuya et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of novel and potent 2-amino benzamide derivatives as allosteric glucokinase activators

(2009) Teruyuki Nishimura et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

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

Homology modeling of MCH1 receptor and validation by docking/scoring and protein-aligned CoMFA

(2009) Areej Abu-Hammad et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Drug efficiency indices for improvement of molecular docking scoring functions

(2009) Alfonso T. García-Sosa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystal contacts as nature's docking solutions

(2009) Evgeny Krissinel   JOURNAL OF COMPUTATIONAL CHEMISTRY

Let’s not forget tautomers

(2009) Yvonne Connolly Martin   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Investigation of Functionally Liver Selective Glucokinase Activators for the Treatment of Type 2 Diabetes

(2009) Gregory R. Bebernitz et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of DPP IV Inhibitors by Pharmacophore Modeling and QSAR Analysis followed by in silico Screening

(2008) Ihab M. Al-masri et al.   ChemMedChem

Protein-ligand Docking: A Review of Recent Advances and Future Perspectives

(2008) Gerard Pujadas et al.   Current Pharmaceutical Analysis

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

(2008) Johannes Kirchmair et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

SAR, Pharmacokinetics, Safety, and Efficacy of Glucokinase Activating 2-(4-Sulfonylphenyl)-N-thiazol-2-ylacetamides: Discovery of PSN-GK1

(2008) Lisa S. Bertram et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of new MurF inhibitors via pharmacophore modeling and QSAR analysis followed by in-silico screening

(2007) Mutasem O. Taha et al.   BIOORGANIC & MEDICINAL CHEMISTRY