| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark data set for in silico prediction of ames mutagenicity
|
Hansen, K
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 2 |
A computational protocol to fragment-based drug design at PDB scale
|
Moriaud, F
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 3 |
Additive inductive learning in QSAR/QSPR studies and molecular modeling
|
Baskin, II
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 4 |
A detailed aanalysis of diphosphate binding sites in proteins
|
Schulze, D
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 5 |
A distance-based method for evaluating protein-structures
|
Heym, P-P
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 6 |
Adrenoceptors: ligand-activated molecular dynamics
|
Matijssen, B
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 7 |
Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints
|
Stumpfe, D
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 8 |
Analyzing molecular landscapes using random walks and information theory
|
Emmerich, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 9 |
A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation
|
Meier, Rene
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 10 |
A new approach to kernel based data analysis algorithms
|
Mussa, HY
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 11 |
A new method in docking for rotatable OH bonds of amino acids in active sites
|
Rumpl, Angela
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 12 |
An extension of the pharmacophore kernel using radial atomtype fingerprints
|
Hinselmann, G
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 13 |
An online-system for the evaluation of hazardous substances
|
Schmidt, C
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 14 |
An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts
|
Ferrari, Thomas
|
|
2010
|
|
supplement-1 |
p. 1-6
|
artikel
|
| 15 |
A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme
|
Zaretzki, J
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 16 |
An overview of large chemical structure databases
|
Heller, Stephen
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 17 |
Application of molecular modelling in heterogeneous catalysis research
|
Kacer, P
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 18 |
A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs
|
Arnby, Catrin Hasselgren
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 19 |
Assessing the selectivity of serine proteases inhibitors using structural similarity
|
Fechner, N
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 20 |
Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish
|
Lombardo, Anna
|
|
2010
|
|
supplement-1 |
p. 1-11
|
artikel
|
| 21 |
Assessment of complex SARs using Formal Concept Analysis of fragment combinations
|
Lounkine, E
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 22 |
Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization
|
Labute, Paul
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 23 |
A theoretical investigation of microhydration of cationic amino acids
|
Michaux, C
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 24 |
A theoretical investigation on the geometries of glucagon-like peptide-1 and its interactions with dipeptidyl peptidase DPP-IV
|
Brickmann, Jürgen
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 25 |
Atomistic modelling of ion aggregation from solution and the self-organization of nanocrystals and nanocomposite biomaterials
|
Kawska, A
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 26 |
Automating QSAR expertise
|
Leahy, DE
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 27 |
A virtual file system for the PubChem chemical structure and bioassay database
|
Ihlenfeldt, Wolf-D
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 28 |
Beyond descriptor vectors: QSAR modelling using structural similarity
|
Zell, Andreas
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 29 |
BIOS: Similarity-based design of natural product derived compound collections
|
Wetzel, S
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 30 |
Black Swans and white tablets
|
Oprea, Tudor I
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 31 |
Breaking the language barrier: chemical nomenclature around the globe
|
Sayle, R
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 32 |
CAESAR models for developmental toxicity
|
Cassano, Antonio
|
|
2010
|
|
supplement-1 |
p. 1-11
|
artikel
|
| 33 |
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods
|
Tetko, Igor V
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 34 |
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds
|
Mannhold, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 35 |
Carbon-Hydrogen bond activation
|
Hall, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 36 |
CELLmicrocosmos 2.1: a software approach for the modelling of three-dimensional PDB membranes
|
Sommer, B
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 37 |
Chemical complexity mapping in QSAR models
|
Thalheim, T
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 38 |
Chemoinformatics of ionic liquids and solids
|
Drefahl, A
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 39 |
Classification and characterization of materials – from archaeometry to comets
|
Varmuza, K
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 40 |
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields
|
Dreher, J
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 41 |
Coarse-grained molecular models for high-throughput and multi-scale functional investigations
|
Hamacher, Kay
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 42 |
Combined quantum mechanical and molecular mechanical methods to study chemical events in complex biological environments
|
Elstner, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 43 |
Comparing Natural Product (NP) and non-NP datasets at an atomic scale
|
Heintz, Tobias
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 44 |
Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis
|
Tetko, Igor V
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 45 |
Comparison of some linear regression methods – available in R – for a QSPR problem
|
Varmuza, K
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 46 |
Complexity effects in fingerprint similarity searching
|
Wang, Y
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 47 |
Components for computer-assisted structure elucidation
|
Kuhn, S
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 48 |
Computational nanoscience
|
Herges, R
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 49 |
Computation of accurate redox potentials for Fe, Mn and Ni model complexes
|
Galstyan, A
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 50 |
Computer-aided predictions of potential antineoplastic agents
|
Zakharov, Alexey
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 51 |
COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed
|
Thormann, M
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 52 |
Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project
|
Kuhn, T
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 53 |
Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project
|
Kuhn, Thomas
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 54 |
Crystallographic and theoretical investigation of interactions of water molecule with aryl ring
|
Zarić, SD
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 55 |
Crystal structures of moderately complex organic molecules are predictable
|
Streek, Van de J
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 56 |
Data integration and knowledge transfer: application to the tissue: air partition coefficients
|
Gaudin, C
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 57 |
Designing binding pockets on protein surfaces using the A* algorithm
|
Eyrisch, S
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 58 |
Detection, analysis, and visualization of relevant scaffolds in medicinal chemistry project databases
|
Clark, AM
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 59 |
Development of new in silico methods to identify ligands for orphan GPCR
|
Weill, Nathanael
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 60 |
Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing
|
Bhutoria, S
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 61 |
Distance-dependent: characterizing virtual screening datasets
|
Anthes, C
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 62 |
Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches
|
Rupp, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 63 |
DrugScoreFP: profiling protein-ligand interactions using fingerprint simplicity paired with knowledge-based potential fields
|
Pfeffer, Patrick
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 64 |
DrugscoreMaps visualizing similarities in protein-ligand interactions
|
Koch, O
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 65 |
Dynamic pharmacophores of the 5-HT1B receptor
|
Glen, RC
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 66 |
EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm
|
Smith, KM
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 67 |
Efficient ant colony optimization algorithms for structure- and ligand-based drug design
|
Korb, O
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 68 |
Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring
|
Wolber, Gerhard
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 69 |
Emerging trends of nanomanufacturing by CVD method and electrical properties of CNT
|
Shivhare, S
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 70 |
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors
|
Fechner, NH
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 71 |
Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore
|
Erlenkamp, G
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 72 |
Explorative Data Analysis: from machine learning to discovery support systems
|
Berthold, MR
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 73 |
Exploring benchmark dataset bias in ligand based virtual screening
|
Baumann, Knut
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 74 |
Fast access to total energies
|
Klein, R
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 75 |
Fast and accurate method for flexible ligand superposition and shapebased screening
|
Sastry, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 76 |
Finding new potential acetylcholine esterase Inhibitors in SDFiles using CWM Lead Finder and PASS (Prediction of Activity Spectra for Substances)
|
Himmler, Hans-Jürgen
|
|
2008
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 77 |
Foreign language examples in chemical nomenclature
|
Sayle, Roger
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 78 |
Foundations of molecular similarity analysis
|
Bajorath, Jürgen
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 79 |
Free chemical structure search in MDL SDFiles using the open source Personal Chemistry Client (PCC)
|
Himmler, Hans-Jürgen
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 80 |
Frequent substructure mining of GPCR ligands
|
Horst, E van der
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 81 |
From fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: molecular dynamics simulations at different time and length scales
|
Schäfer, LV
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 82 |
From screening to searching: an index-driven approach to structure-based lead identification
|
Schlosser, J
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 83 |
Further adventures in shape space
|
Hawkins, Paul
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 84 |
Fuzzy virtual ligands for virtual screening
|
Löwer, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 85 |
Glide XP fragment docking and structurebased pharmacophores
|
Sherman, W
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 86 |
Global QSAR models of skin sensitisers for regulatory purposes
|
Chaudhry, Qasim
|
|
2010
|
|
supplement-1 |
p. 1-6
|
artikel
|
| 87 |
Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices
|
Tropsha, A
|
|
2009
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 88 |
How do proteins associate? A lesson from SH3 domain
|
Ahmad, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 89 |
How transient pockets open on the surface of the MDM2 protein
|
Eyrisch, Susanne
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 90 |
Identification of Plk1 type II inhibitors by structure-based virtual screening
|
Keppner, S
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 91 |
Implication of heteroatom tautomer in QSAR models
|
Thalheim, T
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 92 |
Incorporating molecular flexibility into three-dimensional structural kernels
|
Jahn, A
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 93 |
Incorporating QSPR in the enumeration of fragment space
|
Pärn, J
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 94 |
Information theory based scoring function for predicting protein-ligand binding affinity
|
Kulharia, Mahesh
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 95 |
In silico prediction of aqueous solubility – classification models
|
Kramer, C
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 96 |
Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds
|
Axerio-Cilies, P
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 97 |
Investigation on the reaction mechanism of ribonuclease enzymes
|
Elsässer, B
|
|
2009
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 98 |
Is learning drugs the same as learning non-drugs?
|
Brown, Robert D
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 99 |
Knowledge-driven multi-objective de novo drug design
|
Nicolaou, CA
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 100 |
Latest developments and applications of double-hybrid density functionals
|
Schwabe, Tobias
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 101 |
Ligand protonation states and stereoisomers in virtual screening
|
ten Brink, T
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 102 |
Light emitting nanofibers from functionalised para-quaterphenylenes: theory, synthesis and application
|
Koch, Rainer
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 103 |
MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models
|
Richter, Daniel S
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 104 |
Modeling of inclusion complexes of amylose and synthetical polymers
|
Tusch, M
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 105 |
Modeling of nanomaterials: recent applications and new tools development
|
Goldbeck-Wood, G
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 106 |
Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method
|
Belinskaya, Daria
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 107 |
Modelling of complex multicellular systems: tumour-immune cells competition
|
Torrens, F
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 108 |
Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors
|
Palyulin, VA
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 109 |
Molecular descriptors based on entropy and the full topological neighborhood of all atoms
|
Varmuza, K
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 110 |
Molecular field topology analysis and structure generation
|
Palyulin, VA
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 111 |
Molecular modeling studies of lipase-catalyzed β-lactam polymerization
|
Baum, I
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 112 |
Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction
|
Wichapong, K
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 113 |
Molecular similarity for machine learning in drug development
|
Rupp, M
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 114 |
MolWind – mapping molecule spaces to geospatial worlds
|
Herhaus, C
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 115 |
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands
|
Korb, Oliver
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 116 |
Multi-objective de novo drug design using evolutionary graphs
|
Nicolaou, Christos A
|
|
2008
|
|
supplement-1 |
p. 1
|
artikel
|
| 117 |
Multi-scale modelling of macromolecular conformational changes
|
Ahmed, A
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 118 |
MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets
|
Rohrer, S
|
|
2009
|
|
supplement-1 |
p. 1
|
artikel
|
| 119 |
Natural product-likeness score and its applications in the drug discovery process
|
Ertl, Peter
|
|
2008
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supplement-1 |
p. 1
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artikel
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| 120 |
New and improved features of the docking software PLANTS
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Exner, TE
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2009
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supplement-1 |
p. 1
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artikel
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| 121 |
New open drug activity data at EBI
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Steinbeck, C
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2009
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supplement-1 |
p. 1
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artikel
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| 122 |
New public QSAR model for carcinogenicity
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Fjodorova, Natalja
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2010
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supplement-1 |
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artikel
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| 123 |
Online chemical modeling environment
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Novotarskyi, S
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2009
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supplement-1 |
p. 1
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artikel
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| 124 |
On some aspects of validation of predictive QSAR models
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Roy, K
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2008
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supplement-1 |
p. 1
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artikel
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| 125 |
On the generation of intrinsic electric dipole fields as the basis for the understanding of the morphogenesis of fluoroapatite-gelatine nano-composites
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Paparcone, Raffaella
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2008
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supplement-1 |
p. 1
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artikel
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| 126 |
Open access: does it address our problems?
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Bachrach, SM
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2009
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supplement-1 |
p. 1
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artikel
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| 127 |
Optimization and centralization of working processes in computational chemistry
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Haase, S
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2009
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supplement-1 |
p. 1
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artikel
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| 128 |
Optimization of in silico generated ligand geometries within a binding pocket using drugscore potentials
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Spitzmüller, A
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2009
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supplement-1 |
p. 1
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artikel
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| 129 |
Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning
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Zerara, Mohamed
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2008
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supplement-1 |
p. 1
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artikel
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| 130 |
Parsers for SMILES and SMARTS
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Dalke, Andrew
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2008
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supplement-1 |
p. 1
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artikel
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| 131 |
Personalised information spaces for chemical digital libraries
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Koepler, O
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2009
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supplement-1 |
p. 1
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artikel
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| 132 |
PhAST: pharmacophore alignment search tool
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Hähnke, V
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2009
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p. 1
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artikel
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| 133 |
PocketGraph: graph representation of binding site volumes
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Weisel, M
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2009
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supplement-1 |
p. 1
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artikel
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| 134 |
Predicting interactions between small molecules and RNA
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Tietze, S
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2009
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supplement-1 |
p. 1
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artikel
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| 135 |
Prediction of kinase inhibitors cross-reaction on the basis of kinase ATP cavity similarities: a study using PKSIM protein similarity score
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Zaliani, A
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2008
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supplement-1 |
p. 1
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artikel
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| 136 |
Probing dynamic water molecules with rigid-ligand complexes
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Cappel, D
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2009
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supplement-1 |
p. 1
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artikel
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| 137 |
Protein structure-based drug design: applications, limitations and future developments
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Hillisch, Alexander
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2008
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supplement-1 |
p. 1
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artikel
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| 138 |
Protein structure calculation with a max-min ant system
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Gimmler, J
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2009
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supplement-1 |
p. 1
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artikel
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| 139 |
Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor
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Werner, T
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2009
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supplement-1 |
p. 1
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artikel
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| 140 |
QSAR modelling of acute toxicity in the fathead minnow
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Zakharov, Alexey
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2008
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supplement-1 |
p. 1
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artikel
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| 141 |
Quantification and visualization of structure-activity-relationships at multiple levels of detail
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Peltason, L
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2009
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supplement-1 |
p. 1
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artikel
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| 142 |
Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1
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Cheeseright, T
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2008
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supplement-1 |
p. 1
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artikel
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| 143 |
Reliability analysis of functional CNT
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Shivhare, S
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2009
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supplement-1 |
p. 1
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artikel
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| 144 |
Seamless integration of the PubChem database into an universal scriptable chemical information processing environment
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Ihlenfeldt, W-D
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2009
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supplement-1 |
p. 1
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artikel
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| 145 |
Secbase - secondary structure elements and ligand binding
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Koch, O
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2008
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supplement-1 |
p. 1
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artikel
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| 146 |
Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis
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Schulz, R
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2009
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supplement-1 |
p. 1
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artikel
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| 147 |
Side effect profile prediction - early addressing of big pharma's worst nightmare
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Scheiber, J
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2008
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supplement-1 |
p. 1
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artikel
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| 148 |
Similarity-based virtual screening using bayesian inference network
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Abdo, A
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2009
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supplement-1 |
p. 1
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artikel
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| 149 |
Simulation of tetraetherlipids on solid surfaces – an extension of the DPD-model
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Engels, Christoph
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2008
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supplement-1 |
p. 1
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artikel
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| 150 |
SOMA2 – open source framework for molecular modelling workflows
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Kinnunen, Tapani
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2008
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supplement-1 |
p. 1
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artikel
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| 151 |
SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement
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Proschak, E
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2009
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supplement-1 |
p. 1
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artikel
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| 152 |
Sublinear ligand-based virtual screening using bitmap indices
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Schärfer, C
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2009
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supplement-1 |
p. 1
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artikel
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| 153 |
Systematic computational SAR analysis
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Bajorath, J
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2009
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supplement-1 |
p. 1
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artikel
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| 154 |
Tautomerism in structure-based 3D pharmacophore modeling
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Seidel, Thomas
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2008
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supplement-1 |
p. 1
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artikel
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| 155 |
The CAESAR project for in silico models for the REACH legislation
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Benfenati, Emilio
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2010
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p. 1-3
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artikel
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| 156 |
The influence of protonation in protein-ligand docking
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Brink, ten T
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2008
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supplement-1 |
p. 1
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artikel
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| 157 |
Theoretical structural metabolomics
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Apostolakis, J
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2009
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artikel
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| 158 |
The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations
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Maaß, A
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2009
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supplement-1 |
p. 1
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artikel
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THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis
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Schwab, Christof H
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2008
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supplement-1 |
p. 1
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artikel
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| 160 |
The use of quantum chemistry in the prediction of ADME-Tox properties
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Van Damme, S
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2008
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supplement-1 |
p. 1
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artikel
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4th German Conference on Chemoinformatics: 22. CIC-Workshop. November 9–11, 2008, Goslar, Germany
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Oellien, Frank
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2009
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p. 1-2
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artikel
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Tools for prediction of xenobiotics interaction with human cytochrome P450
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Dmitriev, A
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2009
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artikel
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| 163 |
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
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Horvath, D
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2008
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supplement-1 |
p. 1
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Two-step hierarchical assignments on molecular graphs
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Jahn, A
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2009
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p. 1
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artikel
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| 165 |
Unlocking stereochemical diversity
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Durant, JL
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2009
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p. 1
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artikel
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| 166 |
Using chemical structure in open-source chemical text mining
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Corbett, PT
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2008
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supplement-1 |
p. 1
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artikel
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| 167 |
Validation of predicitve modelling techniques in drug design – influence of test set composition
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Matz, M
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2009
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p. 1
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artikel
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| 168 |
Virtual chemical reactions for drug design
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Reisen, F
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2009
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supplement-1 |
p. 1
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artikel
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| 169 |
Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes
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Schroeter, T
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2009
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supplement-1 |
p. 1-2
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artikel
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| 170 |
Visualisation and exploitation of the chemical space covered by patents
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Tyrchan, C
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2009
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artikel
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| 171 |
Web-based computational chemistry
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Entzian, A
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2009
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supplement-1 |
p. 1
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artikel
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| 172 |
Workflow-based identification of bioisosteric replacements for molecular scaffolds
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Höhfeld, Kerstin
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2008
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supplement-1 |
p. 1
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artikel
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XFb – a combined approach for 2D ring drawing
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Stierand, K
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2009
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supplement-1 |
p. 1
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artikel
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