| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A computational protocol to fragment-based drug design at PDB scale
|
Moriaud, F
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 2 |
Adrenoceptors: ligand-activated molecular dynamics
|
Matijssen, B
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 3 |
A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation
|
Meier, Rene
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 4 |
A new method in docking for rotatable OH bonds of amino acids in active sites
|
Rumpl, Angela
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 5 |
An overview of large chemical structure databases
|
Heller, Stephen
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 6 |
Application of molecular modelling in heterogeneous catalysis research
|
Kacer, P
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 7 |
A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs
|
Arnby, Catrin Hasselgren
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 8 |
Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization
|
Labute, Paul
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 9 |
A theoretical investigation on the geometries of glucagon-like peptide-1 and its interactions with dipeptidyl peptidase DPP-IV
|
Brickmann, Jürgen
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 10 |
Automating QSAR expertise
|
Leahy, DE
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 11 |
A virtual file system for the PubChem chemical structure and bioassay database
|
Ihlenfeldt, Wolf-D
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 12 |
Beyond descriptor vectors: QSAR modelling using structural similarity
|
Zell, Andreas
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 13 |
BIOS: Similarity-based design of natural product derived compound collections
|
Wetzel, S
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 14 |
Black Swans and white tablets
|
Oprea, Tudor I
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 15 |
Breaking the language barrier: chemical nomenclature around the globe
|
Sayle, R
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 16 |
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods
|
Tetko, Igor V
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 17 |
Coarse-grained molecular models for high-throughput and multi-scale functional investigations
|
Hamacher, Kay
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 18 |
Comparing Natural Product (NP) and non-NP datasets at an atomic scale
|
Heintz, Tobias
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 19 |
Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis
|
Tetko, Igor V
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 20 |
Computer-aided predictions of potential antineoplastic agents
|
Zakharov, Alexey
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 21 |
COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed
|
Thormann, M
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 22 |
Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project
|
Kuhn, Thomas
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 23 |
Development of new in silico methods to identify ligands for orphan GPCR
|
Weill, Nathanael
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 24 |
DrugScoreFP: profiling protein-ligand interactions using fingerprint simplicity paired with knowledge-based potential fields
|
Pfeffer, Patrick
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 25 |
Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring
|
Wolber, Gerhard
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 26 |
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors
|
Fechner, NH
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 27 |
Exploring benchmark dataset bias in ligand based virtual screening
|
Baumann, Knut
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 28 |
Fast access to total energies
|
Klein, R
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 29 |
Finding new potential acetylcholine esterase Inhibitors in SDFiles using CWM Lead Finder and PASS (Prediction of Activity Spectra for Substances)
|
Himmler, Hans-Jürgen
|
|
2008
|
2 |
supplement-1 |
p. 1-2
|
article
|
| 30 |
Foreign language examples in chemical nomenclature
|
Sayle, Roger
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 31 |
Foundations of molecular similarity analysis
|
Bajorath, Jürgen
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 32 |
Free chemical structure search in MDL SDFiles using the open source Personal Chemistry Client (PCC)
|
Himmler, Hans-Jürgen
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 33 |
Further adventures in shape space
|
Hawkins, Paul
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 34 |
How transient pockets open on the surface of the MDM2 protein
|
Eyrisch, Susanne
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 35 |
Information theory based scoring function for predicting protein-ligand binding affinity
|
Kulharia, Mahesh
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 36 |
In silico prediction of aqueous solubility – classification models
|
Kramer, C
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 37 |
Is learning drugs the same as learning non-drugs?
|
Brown, Robert D
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 38 |
Latest developments and applications of double-hybrid density functionals
|
Schwabe, Tobias
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 39 |
Light emitting nanofibers from functionalised para-quaterphenylenes: theory, synthesis and application
|
Koch, Rainer
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 40 |
MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models
|
Richter, Daniel S
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 41 |
Modeling of nanomaterials: recent applications and new tools development
|
Goldbeck-Wood, G
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 42 |
Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method
|
Belinskaya, Daria
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 43 |
Molecular field topology analysis and structure generation
|
Palyulin, VA
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 44 |
Molecular similarity for machine learning in drug development
|
Rupp, M
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 45 |
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands
|
Korb, Oliver
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 46 |
Multi-objective de novo drug design using evolutionary graphs
|
Nicolaou, Christos A
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 47 |
Natural product-likeness score and its applications in the drug discovery process
|
Ertl, Peter
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 48 |
On some aspects of validation of predictive QSAR models
|
Roy, K
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 49 |
On the generation of intrinsic electric dipole fields as the basis for the understanding of the morphogenesis of fluoroapatite-gelatine nano-composites
|
Paparcone, Raffaella
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 50 |
Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning
|
Zerara, Mohamed
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 51 |
Parsers for SMILES and SMARTS
|
Dalke, Andrew
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 52 |
Prediction of kinase inhibitors cross-reaction on the basis of kinase ATP cavity similarities: a study using PKSIM protein similarity score
|
Zaliani, A
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 53 |
Protein structure-based drug design: applications, limitations and future developments
|
Hillisch, Alexander
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 54 |
QSAR modelling of acute toxicity in the fathead minnow
|
Zakharov, Alexey
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 55 |
Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1
|
Cheeseright, T
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 56 |
Secbase - secondary structure elements and ligand binding
|
Koch, O
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 57 |
Side effect profile prediction - early addressing of big pharma's worst nightmare
|
Scheiber, J
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 58 |
Simulation of tetraetherlipids on solid surfaces – an extension of the DPD-model
|
Engels, Christoph
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 59 |
SOMA2 – open source framework for molecular modelling workflows
|
Kinnunen, Tapani
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 60 |
Tautomerism in structure-based 3D pharmacophore modeling
|
Seidel, Thomas
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 61 |
The influence of protonation in protein-ligand docking
|
Brink, ten T
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 62 |
THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis
|
Schwab, Christof H
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 63 |
The use of quantum chemistry in the prediction of ADME-Tox properties
|
Van Damme, S
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 64 |
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
|
Horvath, D
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 65 |
Using chemical structure in open-source chemical text mining
|
Corbett, PT
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
| 66 |
Workflow-based identification of bioisosteric replacements for molecular scaffolds
|
Höhfeld, Kerstin
|
|
2008
|
2 |
supplement-1 |
p. 1
|
article
|
Journal description