Chemodiversity and molecular plasticity: recognition processes as explored by property spaces

Accommodating Protein Flexibility for Structure-Based Drug Design

(2012) Jung-Hsin Lin   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Refolding the Engrailed Homeodomain: Structural Basis for the Accumulation of a Folding Intermediate

(2010) Michelle E. McCully et al.   BIOPHYSICAL JOURNAL

A Comprehensive Multidimensional-Embedded, One-Dimensional Reaction Coordinate for Protein Unfolding/Folding

(2010) Rudesh D. Toofanny et al.   BIOPHYSICAL JOURNAL

Cheminformatics approaches to analyze diversity in compound screening libraries

(2010) Lakshmi B Akella et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Hydrophobicity - Shake Flasks, Protein Folding and Drug Discovery

(2010) Aurijit Sarkar et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

A Surface-Integral Model for LogPOW

(2010) Christian Kramer et al.   Journal of Chemical Information and Modeling

pharmACOphore: Multiple Flexible Ligand Alignment Based on Ant Colony Optimization

(2010) Oliver Korb et al.   Journal of Chemical Information and Modeling

Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0

(2010) Giulio Vistoli et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Effects of Metal Ions on Entero-Soluble Poly(methacrylic acid-methyl methacrylate) Coating: A Combined Analysis by ATR-FTIR Spectroscopy and Computational Approaches

(2010) Francesco Cilurzo et al.   MOLECULAR PHARMACEUTICS

Dynamics and diffusive–conformational coupling in polymer bulk samples and surfaces: a molecular dynamics study

(2010) C Vree et al.   NEW JOURNAL OF PHYSICS

A sensitive and specific precursor ion scanning approach in liquid chromatography/electrospray ionization tandem mass spectrometry to detect methylprednisolone acetate and its metabolites in rat urine

(2010) Alessia Panusa et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

PLATINUM: a web tool for analysis of hydrophobic/hydrophilic organization of biomolecular complexes

(2009) Timothy V. Pyrkov et al.   BIOINFORMATICS

In silico prediction of human carboxylesterase-1 (hCES1) metabolism combining docking analyses and MD simulations

(2009) Giulio Vistoli et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Studying the unfolding process of protein G and protein L under physical property space

(2009) Liling Zhao et al.   BMC BIOINFORMATICS

Partition Coefficient and Molecular Flexibility: The Concept of Lipophilicity Space

(2009) Giulio Vistoli et al.   CHEMISTRY & BIODIVERSITY

Atomic Diversity, Molecular Diversity, and Chemical Diversity: The Concept of Chemodiversity

(2009) Bernard Testa et al.   CHEMISTRY & BIODIVERSITY

Influence of Ionization State on the Activation of Temocapril by hCES1: A Molecular-Dynamics Study

(2009) Giulio Vistoli et al.   CHEMISTRY & BIODIVERSITY

Receptor Dependent Multidimensional QSAR for Modeling Drug - Receptor Interactions

(2009) Jaroslaw Polanski   CURRENT MEDICINAL CHEMISTRY

Managing protein flexibility in docking and its applications

(2009) Chandrika B-Rao et al.   DRUG DISCOVERY TODAY

Potentially amyloidogenic conformational intermediates populate the unfolding landscape of transthyretin: Insights from molecular dynamics simulations

(2009) J. Rui Rodrigues et al.   PROTEIN SCIENCE

Assessing drug-likeness – what are we missing?

(2008) Giulio Vistoli et al.   DRUG DISCOVERY TODAY

Temperature-induced unfolding pathway of a type III antifreeze protein: Insight from molecular dynamics simulation

(2008) Sangeeta Kundu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

(2008) Raimund Mannhold et al.   JOURNAL OF PHARMACEUTICAL SCIENCES