nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
A computational protocol to fragment-based drug design at PDB scale
|
Moriaud, F |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
2 |
Adrenoceptors: ligand-activated molecular dynamics
|
Matijssen, B |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
3 |
A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation
|
Meier, Rene |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
4 |
A new method in docking for rotatable OH bonds of amino acids in active sites
|
Rumpl, Angela |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
5 |
An overview of large chemical structure databases
|
Heller, Stephen |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
6 |
Application of molecular modelling in heterogeneous catalysis research
|
Kacer, P |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
7 |
A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs
|
Arnby, Catrin Hasselgren |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
8 |
Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization
|
Labute, Paul |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
10 |
Automating QSAR expertise
|
Leahy, DE |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
11 |
A virtual file system for the PubChem chemical structure and bioassay database
|
Ihlenfeldt, Wolf-D |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
12 |
Beyond descriptor vectors: QSAR modelling using structural similarity
|
Zell, Andreas |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
13 |
BIOS: Similarity-based design of natural product derived compound collections
|
Wetzel, S |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
14 |
Black Swans and white tablets
|
Oprea, Tudor I |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
15 |
Breaking the language barrier: chemical nomenclature around the globe
|
Sayle, R |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
16 |
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods
|
Tetko, Igor V |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
17 |
Coarse-grained molecular models for high-throughput and multi-scale functional investigations
|
Hamacher, Kay |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
18 |
Comparing Natural Product (NP) and non-NP datasets at an atomic scale
|
Heintz, Tobias |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
20 |
Computer-aided predictions of potential antineoplastic agents
|
Zakharov, Alexey |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
22 |
Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project
|
Kuhn, Thomas |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
23 |
Development of new in silico methods to identify ligands for orphan GPCR
|
Weill, Nathanael |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
24 |
DrugScoreFP: profiling protein-ligand interactions using fingerprint simplicity paired with knowledge-based potential fields
|
Pfeffer, Patrick |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
25 |
Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring
|
Wolber, Gerhard |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
26 |
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors
|
Fechner, NH |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
27 |
Exploring benchmark dataset bias in ligand based virtual screening
|
Baumann, Knut |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
28 |
Fast access to total energies
|
Klein, R |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
30 |
Foreign language examples in chemical nomenclature
|
Sayle, Roger |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
31 |
Foundations of molecular similarity analysis
|
Bajorath, Jürgen |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
33 |
Further adventures in shape space
|
Hawkins, Paul |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
34 |
How transient pockets open on the surface of the MDM2 protein
|
Eyrisch, Susanne |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
35 |
Information theory based scoring function for predicting protein-ligand binding affinity
|
Kulharia, Mahesh |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
36 |
In silico prediction of aqueous solubility – classification models
|
Kramer, C |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
37 |
Is learning drugs the same as learning non-drugs?
|
Brown, Robert D |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
38 |
Latest developments and applications of double-hybrid density functionals
|
Schwabe, Tobias |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
39 |
Light emitting nanofibers from functionalised para-quaterphenylenes: theory, synthesis and application
|
Koch, Rainer |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
40 |
MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models
|
Richter, Daniel S |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
41 |
Modeling of nanomaterials: recent applications and new tools development
|
Goldbeck-Wood, G |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
42 |
Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method
|
Belinskaya, Daria |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
43 |
Molecular field topology analysis and structure generation
|
Palyulin, VA |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
44 |
Molecular similarity for machine learning in drug development
|
Rupp, M |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
45 |
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands
|
Korb, Oliver |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
46 |
Multi-objective de novo drug design using evolutionary graphs
|
Nicolaou, Christos A |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
47 |
Natural product-likeness score and its applications in the drug discovery process
|
Ertl, Peter |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
48 |
On some aspects of validation of predictive QSAR models
|
Roy, K |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
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 |
artikel |
51 |
Parsers for SMILES and SMARTS
|
Dalke, Andrew |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
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 |
artikel |
53 |
Protein structure-based drug design: applications, limitations and future developments
|
Hillisch, Alexander |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
54 |
QSAR modelling of acute toxicity in the fathead minnow
|
Zakharov, Alexey |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
55 |
Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1
|
Cheeseright, T |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
56 |
Secbase - secondary structure elements and ligand binding
|
Koch, O |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
57 |
Side effect profile prediction - early addressing of big pharma's worst nightmare
|
Scheiber, J |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
58 |
Simulation of tetraetherlipids on solid surfaces – an extension of the DPD-model
|
Engels, Christoph |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
59 |
SOMA2 – open source framework for molecular modelling workflows
|
Kinnunen, Tapani |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
60 |
Tautomerism in structure-based 3D pharmacophore modeling
|
Seidel, Thomas |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
61 |
The influence of protonation in protein-ligand docking
|
Brink, ten T |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
62 |
THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis
|
Schwab, Christof H |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
63 |
The use of quantum chemistry in the prediction of ADME-Tox properties
|
Van Damme, S |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
64 |
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
|
Horvath, D |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
65 |
Using chemical structure in open-source chemical text mining
|
Corbett, PT |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |
66 |
Workflow-based identification of bioisosteric replacements for molecular scaffolds
|
Höhfeld, Kerstin |
|
2008 |
2 |
supplement-1 |
p. 1 |
artikel |