| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A benchmark data set for in silico prediction of ames mutagenicity
|
Hansen, K
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 2 |
Additive inductive learning in QSAR/QSPR studies and molecular modeling
|
Baskin, II
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 3 |
A detailed aanalysis of diphosphate binding sites in proteins
|
Schulze, D
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 4 |
A distance-based method for evaluating protein-structures
|
Heym, P-P
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 5 |
Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints
|
Stumpfe, D
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 6 |
Analyzing molecular landscapes using random walks and information theory
|
Emmerich, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 7 |
A new approach to kernel based data analysis algorithms
|
Mussa, HY
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 8 |
An extension of the pharmacophore kernel using radial atomtype fingerprints
|
Hinselmann, G
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 9 |
An online-system for the evaluation of hazardous substances
|
Schmidt, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 10 |
A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme
|
Zaretzki, J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 11 |
Assessing the selectivity of serine proteases inhibitors using structural similarity
|
Fechner, N
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 12 |
Assessment of complex SARs using Formal Concept Analysis of fragment combinations
|
Lounkine, E
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 13 |
A theoretical investigation of microhydration of cationic amino acids
|
Michaux, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 14 |
Atomistic modelling of ion aggregation from solution and the self-organization of nanocrystals and nanocomposite biomaterials
|
Kawska, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 15 |
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds
|
Mannhold, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 16 |
Carbon-Hydrogen bond activation
|
Hall, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 17 |
CELLmicrocosmos 2.1: a software approach for the modelling of three-dimensional PDB membranes
|
Sommer, B
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 18 |
Chemical complexity mapping in QSAR models
|
Thalheim, T
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 19 |
Chemoinformatics of ionic liquids and solids
|
Drefahl, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 20 |
Classification and characterization of materials – from archaeometry to comets
|
Varmuza, K
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 21 |
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields
|
Dreher, J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 22 |
Combined quantum mechanical and molecular mechanical methods to study chemical events in complex biological environments
|
Elstner, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 23 |
Comparison of some linear regression methods – available in R – for a QSPR problem
|
Varmuza, K
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 24 |
Complexity effects in fingerprint similarity searching
|
Wang, Y
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 25 |
Components for computer-assisted structure elucidation
|
Kuhn, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 26 |
Computational nanoscience
|
Herges, R
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 27 |
Computation of accurate redox potentials for Fe, Mn and Ni model complexes
|
Galstyan, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 28 |
Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project
|
Kuhn, T
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 29 |
Crystallographic and theoretical investigation of interactions of water molecule with aryl ring
|
Zarić, SD
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 30 |
Crystal structures of moderately complex organic molecules are predictable
|
Streek, Van de J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 31 |
Data integration and knowledge transfer: application to the tissue: air partition coefficients
|
Gaudin, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 32 |
Designing binding pockets on protein surfaces using the A* algorithm
|
Eyrisch, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 33 |
Detection, analysis, and visualization of relevant scaffolds in medicinal chemistry project databases
|
Clark, AM
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 34 |
Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing
|
Bhutoria, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 35 |
Distance-dependent: characterizing virtual screening datasets
|
Anthes, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 36 |
Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches
|
Rupp, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 37 |
DrugscoreMaps visualizing similarities in protein-ligand interactions
|
Koch, O
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 38 |
Dynamic pharmacophores of the 5-HT1B receptor
|
Glen, RC
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 39 |
EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm
|
Smith, KM
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 40 |
Efficient ant colony optimization algorithms for structure- and ligand-based drug design
|
Korb, O
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 41 |
Emerging trends of nanomanufacturing by CVD method and electrical properties of CNT
|
Shivhare, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 42 |
Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore
|
Erlenkamp, G
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 43 |
Explorative Data Analysis: from machine learning to discovery support systems
|
Berthold, MR
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 44 |
Fast and accurate method for flexible ligand superposition and shapebased screening
|
Sastry, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 45 |
Frequent substructure mining of GPCR ligands
|
Horst, E van der
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 46 |
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
|
3 |
supplement-1 |
p. 1
|
article
|
| 47 |
From screening to searching: an index-driven approach to structure-based lead identification
|
Schlosser, J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 48 |
Fuzzy virtual ligands for virtual screening
|
Löwer, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 49 |
Glide XP fragment docking and structurebased pharmacophores
|
Sherman, W
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 50 |
Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices
|
Tropsha, A
|
|
2009
|
3 |
supplement-1 |
p. 1-2
|
article
|
| 51 |
How do proteins associate? A lesson from SH3 domain
|
Ahmad, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 52 |
Identification of Plk1 type II inhibitors by structure-based virtual screening
|
Keppner, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 53 |
Implication of heteroatom tautomer in QSAR models
|
Thalheim, T
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 54 |
Incorporating molecular flexibility into three-dimensional structural kernels
|
Jahn, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 55 |
Incorporating QSPR in the enumeration of fragment space
|
Pärn, J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 56 |
Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds
|
Axerio-Cilies, P
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 57 |
Investigation on the reaction mechanism of ribonuclease enzymes
|
Elsässer, B
|
|
2009
|
3 |
supplement-1 |
p. 1-2
|
article
|
| 58 |
Knowledge-driven multi-objective de novo drug design
|
Nicolaou, CA
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 59 |
Ligand protonation states and stereoisomers in virtual screening
|
ten Brink, T
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 60 |
Modeling of inclusion complexes of amylose and synthetical polymers
|
Tusch, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 61 |
Modelling of complex multicellular systems: tumour-immune cells competition
|
Torrens, F
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 62 |
Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors
|
Palyulin, VA
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 63 |
Molecular descriptors based on entropy and the full topological neighborhood of all atoms
|
Varmuza, K
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 64 |
Molecular modeling studies of lipase-catalyzed β-lactam polymerization
|
Baum, I
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 65 |
Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction
|
Wichapong, K
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 66 |
MolWind – mapping molecule spaces to geospatial worlds
|
Herhaus, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 67 |
Multi-scale modelling of macromolecular conformational changes
|
Ahmed, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 68 |
MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets
|
Rohrer, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 69 |
New and improved features of the docking software PLANTS
|
Exner, TE
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 70 |
New open drug activity data at EBI
|
Steinbeck, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 71 |
Online chemical modeling environment
|
Novotarskyi, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 72 |
Open access: does it address our problems?
|
Bachrach, SM
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 73 |
Optimization and centralization of working processes in computational chemistry
|
Haase, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 74 |
Optimization of in silico generated ligand geometries within a binding pocket using drugscore potentials
|
Spitzmüller, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 75 |
Personalised information spaces for chemical digital libraries
|
Koepler, O
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 76 |
PhAST: pharmacophore alignment search tool
|
Hähnke, V
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 77 |
PocketGraph: graph representation of binding site volumes
|
Weisel, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 78 |
Predicting interactions between small molecules and RNA
|
Tietze, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 79 |
Probing dynamic water molecules with rigid-ligand complexes
|
Cappel, D
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 80 |
Protein structure calculation with a max-min ant system
|
Gimmler, J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 81 |
Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor
|
Werner, T
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 82 |
Quantification and visualization of structure-activity-relationships at multiple levels of detail
|
Peltason, L
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 83 |
Reliability analysis of functional CNT
|
Shivhare, S
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 84 |
Seamless integration of the PubChem database into an universal scriptable chemical information processing environment
|
Ihlenfeldt, W-D
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 85 |
Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis
|
Schulz, R
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 86 |
Similarity-based virtual screening using bayesian inference network
|
Abdo, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 87 |
SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement
|
Proschak, E
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 88 |
Sublinear ligand-based virtual screening using bitmap indices
|
Schärfer, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 89 |
Systematic computational SAR analysis
|
Bajorath, J
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 90 |
Theoretical structural metabolomics
|
Apostolakis, J
|
|
2009
|
3 |
supplement-1 |
p. 1-2
|
article
|
| 91 |
The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations
|
Maaß, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 92 |
4th German Conference on Chemoinformatics: 22. CIC-Workshop. November 9–11, 2008, Goslar, Germany
|
Oellien, Frank
|
|
2009
|
3 |
supplement-1 |
p. 1-2
|
article
|
| 93 |
Tools for prediction of xenobiotics interaction with human cytochrome P450
|
Dmitriev, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 94 |
Two-step hierarchical assignments on molecular graphs
|
Jahn, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 95 |
Unlocking stereochemical diversity
|
Durant, JL
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 96 |
Validation of predicitve modelling techniques in drug design – influence of test set composition
|
Matz, M
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 97 |
Virtual chemical reactions for drug design
|
Reisen, F
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 98 |
Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes
|
Schroeter, T
|
|
2009
|
3 |
supplement-1 |
p. 1-2
|
article
|
| 99 |
Visualisation and exploitation of the chemical space covered by patents
|
Tyrchan, C
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 100 |
Web-based computational chemistry
|
Entzian, A
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
| 101 |
XFb – a combined approach for 2D ring drawing
|
Stierand, K
|
|
2009
|
3 |
supplement-1 |
p. 1
|
article
|
Journal description