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Volume 3; Issue 1 Suppleme
Main
Chemistry Central Journal
Volume 3; Issue 1 Suppleme
Chemistry Central Journal
Volume 3; Issue 1 Suppleme
1
4th German Conference on Chemoinformatics: 22. CIC-Workshop. November 9–11, 2008, Goslar, Germany
Frank Oellien
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 103 KB
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english, 2009
2
Classification and characterization of materials – from archaeometry to comets
K Varmuza
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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english, 2009
3
Efficient ant colony optimization algorithms for structure- and ligand-based drug design
O Korb
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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english, 2009
4
Incorporating molecular flexibility into three-dimensional structural kernels
A Jahn
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 57 KB
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english, 2009
5
Computational nanoscience
R Herges
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 60 KB
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english, 2009
6
Crystal structures of moderately complex organic molecules are predictable
Van de J Streek
,
MA Neumann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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english, 2009
7
The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations
A Maaß
,
TJ Müller
,
L Nikitina
,
M Hülsmann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 66 KB
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english, 2009
8
Open access: does it address our problems?
SM Bachrach
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 56 KB
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english, 2009
9
Seamless integration of the PubChem database into an universal scriptable chemical information processing environment
W-D Ihlenfeldt
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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english, 2009
10
Detection, analysis, and visualization of relevant scaffolds in medicinal chemistry project databases
AM Clark
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 56 KB
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english, 2009
11
Dynamic pharmacophores of the 5-HT1B receptor
RC Glen
,
J Bell
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 58 KB
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english, 2009
12
Fast and accurate method for flexible ligand superposition and shapebased screening
M Sastry
,
J Duan
,
W Sherman
,
S Dixon
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 58 KB
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english, 2009
13
Systematic computational SAR analysis
J Bajorath
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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english, 2009
14
Probing dynamic water molecules with rigid-ligand complexes
D Cappel
,
CA Sotriffer
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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15
Combined quantum mechanical and molecular mechanical methods to study chemical events in complex biological environments
M Elstner
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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english, 2009
16
How do proteins associate? A lesson from SH3 domain
M Ahmad
,
V Helms
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 60 KB
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english, 2009
17
Investigation on the reaction mechanism of ribonuclease enzymes
B Elsässer
,
M Valiev
,
J Weare
,
G Fels
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 266 KB
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english, 2009
18
New open drug activity data at EBI
C Steinbeck
,
B Al-Lazikani
,
H Hermjakob
,
J Overington
,
J Thornton
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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19
SQUIRRELnovo:de novodesign of a PPARα agonist by bioisosteric replacement
E Proschak
,
K Sander
,
H Zettl
,
Y Tanrikulu
,
P Schneider
,
O Rau
,
H Stark
,
M Schubert-Zsilavecz
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 73 KB
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20
Explorative Data Analysis: from machine learning to discovery support systems
MR Berthold
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 57 KB
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english, 2009
21
A new approach to kernel based data analysis algorithms
HY Mussa
,
RC Glen
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 69 KB
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english, 2009
22
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds
M Mannhold
,
GI Poda
,
C Ostermann
,
IV Tetko
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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english, 2009
23
A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme
J Zaretzki
,
C Bergeron
,
K Bennett
,
C Breneman
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 68 KB
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english, 2009
24
Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices
A Tropsha
,
D Fourches
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 307 KB
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english, 2009
25
Unlocking stereochemical diversity
JL Durant
,
BA Leland
,
DL Grier
,
JG Nourse
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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english, 2009
26
Assessing the selectivity of serine proteases inhibitors using structural similarity
N Fechner
,
A Jahn
,
G Hinselmann
,
A Zell
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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english, 2009
27
An extension of the pharmacophore kernel using radial atomtype fingerprints
G Hinselmann
,
M Eckert
,
T Holder
,
A Jahn
,
N Fechner
,
A Zell
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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28
Visualisation and exploitation of the chemical space covered by patents
C Tyrchan
,
S Muresan
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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english, 2009
29
Two-step hierarchical assignments on molecular graphs
A Jahn
,
N Fechner
,
G Hinselmann
,
A Zell
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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english, 2009
30
Ligand protonation states and stereoisomers in virtual screening
T ten Brink
,
TE Exner
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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english, 2009
31
Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes
T Schroeter
,
M Rupp
,
K Hansen
,
K-R Müller
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 96 KB
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32
New and improved features of the docking software PLANTS
TE Exner
,
O Korb
,
T ten Brink
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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english, 2009
33
MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets
S Rohrer
,
K Baumann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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34
Incorporating QSPR in the enumeration of fragment space
J Pärn
,
M Rarey
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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35
Distance-dependent: characterizing virtual screening datasets
C Anthes
,
SG Rohrer
,
K Baumann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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36
Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds
P Axerio-Cilies
,
IP Castañeda
,
A Mirza
,
J Reynisson
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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37
Analyzing molecular landscapes using random walks and information theory
M Emmerich
,
BVY Li
,
A Bender
,
E Faddiev
,
J Kruisselbrink
,
AH Deutz
,
E van der Horst
,
A IJzerman
,
Th Bäck
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 66 KB
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38
XFb – a combined approach for 2D ring drawing
K Stierand
,
M Rarey
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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english, 2009
39
Knowledge-driven multi-objectivede novodrug design
CA Nicolaou
,
C Kannas
,
CS Pattichis
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 70 KB
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40
Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors
VA Palyulin
,
EV Radchenko
,
II Baskin
,
GF Makhaeva
,
NS Zefirov
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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41
From screening to searching: an index-driven approach to structure-based lead identification
J Schlosser
,
M Rarey
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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english, 2009
42
Additive inductive learning in QSAR/QSPR studies and molecular modeling
II Baskin
,
NI Zhokhova
,
VA Palyulin
,
NS Zefirov
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 66 KB
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43
Optimization and centralization of working processes in computational chemistry
S Haase
,
A Entzian
,
H Bögel
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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44
Sublinear ligand-based virtual screening using bitmap indices
C Schärfer
,
J Schlosser
,
M Rarey
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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english, 2009
45
Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches
M Rupp
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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46
EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm
KM Smith
,
BB Masek
,
RD Clark
,
T Mansley
,
E Abrahamian
,
S Nagy
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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47
Assessment of complex SARs using Formal Concept Analysis of fragment combinations
E Lounkine
,
J Auer
,
J Bajorath
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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48
Data integration and knowledge transfer: application to the tissue: air partition coefficients
C Gaudin
,
G Marcou
,
P Vayer
,
I Tetko
,
I Baskin
,
A Varnek
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 58 KB
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49
A benchmark data set for in silico prediction of ames mutagenicity
K Hansen
,
S Mika
,
T Schroeter
,
A Sutter
,
A Ter Laak
,
T Steger-Hartmann
,
N Heinrich
,
K-R Müller
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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50
MolWind – mapping molecule spaces to geospatial worlds
C Herhaus
,
O Karch
,
S Bremm
,
F Rippmann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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51
Atomistic modelling of ion aggregation from solution and the self-organization of nanocrystals and nanocomposite biomaterials
A Kawska
,
P Duchstein
,
O Hochrein
,
D Zahn
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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52
Emerging trends of nanomanufacturing by CVD method and electrical properties of CNT
S Shivhare
,
A Shukla
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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53
Reliability analysis of functional CNT
S Shivhare
,
S Joshi
,
S Ahmed
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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54
Chemoinformatics of ionic liquids and solids
A Drefahl
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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55
Comparison of some linear regression methods – available in R – for a QSPR problem
K Varmuza
,
P Filzmoser
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 68 KB
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56
Molecular descriptors based on entropy and the full topological neighborhood of all atoms
K Varmuza
,
M Dehmer
,
S Borgert
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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57
Implication of heteroatom tautomer in QSAR models
T Thalheim
,
A Vollmer
,
R-U Ebert
,
R Kühne
,
G Schüürmann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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58
Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints
D Stumpfe
,
H Geppert
,
J Bajorath
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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59
Chemical complexity mapping in QSAR models
T Thalheim
,
R-U Ebert
,
R Kühne
,
G Schüürmann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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60
Personalised information spaces for chemical digital libraries
O Koepler
,
W-T Balke
,
B Köhncke
,
S Tönnies
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 80 KB
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61
Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project
T Kuhn
,
A Zielesny
,
C Steinbeck
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 67 KB
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62
Crystallographic and theoretical investigation of interactions of water molecule with aryl ring
SD Zarić
,
GV Janjić
,
BD Ostojić
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 75 KB
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63
Similarity-based virtual screening using bayesian inference network
A Abdo
,
N Salim
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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64
Glide XP fragment docking and structurebased pharmacophores
W Sherman
,
R Friesner
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 60 KB
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65
Carbon-Hydrogen bond activation
M Hall
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 58 KB
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66
A distance-based method for evaluating protein-structures
P-P Heym
,
W Brandt
,
L Wessjohann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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67
Computation of accurate redox potentials for Fe, Mn and Ni model complexes
A Galstyan
,
EW Knapp
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 58 KB
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68
Designing binding pockets on protein surfaces using the A* algorithm
S Eyrisch
,
V Helms
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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69
Complexity effects in fingerprint similarity searching
Y Wang
,
H Geppert
,
J Bajorath
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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70
A theoretical investigation of microhydration of cationic amino acids
C Michaux
,
J Wouters
,
D Jacquemin
,
EA Perpète
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
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PDF, 64 KB
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71
Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing
S Bhutoria
,
N Ghoshal
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 60 KB
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72
Protein structure calculation with a max-min ant system
J Gimmler
,
W Gronwald
,
H Möller
,
TE Exner
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
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PDF, 61 KB
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73
Multi-scale modelling of macromolecular conformational changes
A Ahmed
,
A Koller
,
H Gohlke
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
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PDF, 61 KB
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74
From fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: molecular dynamics simulations at different time and length scales
LV Schäfer
,
M Boggio-Pasqua
,
G Groenhof
,
H Grubmüller
,
SJ Marrink
,
MA Robb
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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75
Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction
K Wichapong
,
S Pianwanit
,
S Kokpol
,
W Sippl
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 69 KB
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76
Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore
G Erlenkamp
,
R Heinke
,
R Meier
,
W Sippl
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
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PDF, 59 KB
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77
Molecular modeling studies of lipase-catalyzed β-lactam polymerization
I Baum
,
LA Haller
,
LW Schwab
,
K Loos
,
G Fels
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 72 KB
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78
Modeling of inclusion complexes of amylose and synthetical polymers
M Tusch
,
G Fels
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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79
Predicting interactions between small molecules and RNA
S Tietze
,
J Apostolakis
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
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PDF, 60 KB
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80
Theoretical structural metabolomics
J Apostolakis
,
S Tietze
,
R Körner
,
J Marialke
,
S Berger
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 266 KB
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81
DrugscoreMapsvisualizing similarities in protein-ligand interactions
O Koch
,
G Neudert
,
G Klebe
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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82
Components for computer-assisted structure elucidation
S Kuhn
,
G Torrance
,
C Steinbeck
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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83
Fuzzy virtual ligands for virtual screening
M Löwer
,
Y Tanrikulu
,
M Weisel
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 66 KB
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english, 2009
84
Validation of predicitve modelling techniques in drug design – influence of test set composition
M Matz
,
S Rohrer
,
K Baumann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
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english, 2009
85
Identification of Plk1 type II inhibitors by structure-based virtual screening
S Keppner
,
E Proschak
,
G Schneider
,
B Spänkuch
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 71 KB
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english, 2009
86
PocketGraph: graph representation of binding site volumes
M Weisel
,
J Kriegl
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 63 KB
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english, 2009
87
PhAST: pharmacophore alignment search tool
V Hähnke
,
B Hofmann
,
E Proschak
,
D Steinhilber
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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english, 2009
88
Virtual chemical reactions for drug design
F Reisen
,
M Hartenfeller
,
E Proschak
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 67 KB
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english, 2009
89
Frequent substructure mining of GPCR ligands
E van der Horst
,
A Bender
,
AP IJzerman
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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english, 2009
90
A detailed aanalysis of diphosphate binding sites in proteins
D Schulze
,
W Brandt
,
LA Wessjohann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 66 KB
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english, 2009
91
An online-system for the evaluation of hazardous substances
C Schmidt
,
V Vill
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
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PDF, 66 KB
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92
Online chemical modeling environment
S Novotarskyi
,
I Sushko
,
I Tetko
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 59 KB
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english, 2009
93
CELLmicrocosmos 2.1: a software approach for the modelling of three-dimensional PDB membranes
B Sommer
,
T Dingersen
,
S Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 65 KB
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94
Optimization ofin silicogenerated ligand geometries within a binding pocket using drugscore potentials
A Spitzmüller
,
G Klebe
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 67 KB
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english, 2009
95
Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor
T Werner
,
T Geppert
,
Y Tanrikulu
,
E Proschak
,
G Schneider
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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english, 2009
96
Modelling of complex multicellular systems: tumour-immune cells competition
F Torrens
,
G Castellano
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 64 KB
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english, 2009
97
Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis
R Schulz
,
P Reszka
,
PJ Bednarski
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 70 KB
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english, 2009
98
Classification of ATP binding sites using sequence-based fingerprints and molecular interaction fields
J Dreher
,
K Baumann
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 66 KB
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english, 2009
99
Tools for prediction of xenobiotics interaction with human cytochrome P450
A Dmitriev
,
D Filimonov
,
A Lagunin
,
V Poroikov
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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english, 2009
100
Web-based computational chemistry
A Entzian
,
S Haase
,
H Bögel
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 61 KB
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english, 2009
101
Quantification and visualization of structure-activity-relationships at multiple levels of detail
L Peltason
,
M Wawer
,
J Bajorath
Journal:
Chemistry Central Journal
Year:
2009
Language:
english
File:
PDF, 62 KB
Your tags:
english, 2009
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