Support us in the fight for the freedom of knowledge
Sign the petition
Hide info
books search
books
articles search
articles
Donate
Log In
Log In
to access more features
personal recommendations
Telegram Bot
download history
send to Email or Kindle
manage booklists
save to favorites
Explore
Journals
Contribution
Donate
Litera Library
Donate paper books
Add paper books
Open LITERA Point
Volume 3; Issue 1 Suppleme
Main
Journal of Cheminformatics
Volume 3; Issue 1 Suppleme
Journal of Cheminformatics
Volume 3; Issue 1 Suppleme
1
German Conference on Chemoinformatics 2010 – organizers' notes
Frank Oellien
,
Uli Fechner
,
Thomas Engel
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 539 KB
Your tags:
english, 2011
2
Hand in the snow
Colleen Fitzpatrick
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
3
Phototoxicity – from molecular descriptors to classification models
Friedemann Schmidt
,
Andreas Evers
,
Alexander Amberg
,
Gerhard Hessler
,
Catherine Robles
,
Karl-Heinz Baringhaus
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
4
Constraint counting on RNA and ribosomal structures: linking flexibility and function
Simone Fulle
,
Holger Gohlke
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
5
Chemical pattern visualization in 2D – the SMARTSviewer
Karen Schomburg
,
Hans-Christian Ehrlich
,
Katrin Stierand
,
Matthias Rarey
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
6
Composite multiscale chemical informatics for formulations: challenges and solutions
Johannes GEM Fraaije
,
Ruben Serral Gracia
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 158 KB
Your tags:
english, 2011
7
De novodesign of molecular wires with optimal properties for solar energy conversion
Noel M O’Boyle
,
Casey M Campbell
,
Geoffrey R Hutchison
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
8
Thermodynamic models and factual data banks - ideal tools for the development of chemical processes
Jürgen Gmehling
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
9
Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction
Roger A Sayle
,
Plamen Petrov
,
Jon Winter
,
Sorel Muresan
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 165 KB
Your tags:
english, 2011
10
Molecular simulation grid
Jens Krüger
,
Georg Birkenheuer
,
Dirk Blunk
,
Sebastian Breuers
,
André Brinkmann
,
Gregor Fels
,
Sandra Gesing
,
Richard Grunzke
,
Oliver Kohlbacher
,
Nico Kruber
,
Ulrich Lang
,
Lars Packschies
,
Ralph Müller-
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
11
On the validity of popular assumptions in computational drug design
Gerhard Klebe
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 97 KB
Your tags:
english, 2011
12
Predicting drug polypharmacology using a novel surface property similarity-based approach
Violeta I Perez-Nueno
,
Vishwesh Venkatraman
,
Lazaros Mavridis
,
David W Ritchie
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 165 KB
Your tags:
english, 2011
13
Cross-project HTS-datamining
Wolfgang Guba
,
Daniel Stoffler
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 158 KB
Your tags:
english, 2011
14
Generation of structure-based pharmacophores using energetic analysis – application on fragment docking
Kathryn Loving
,
Noeris Salam
,
Daniel Cappel
,
Woody Sherman
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 159 KB
Your tags:
english, 2011
15
Towards targeting protein-protein interfaces with small molecules
Holger Gohlke
,
Alexander Metz
,
Christopher Pfleger
,
Dennis M Krüger
,
Sina Kazemi
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
16
Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)
Hannes G Wallnoefer
,
Torsten Lingott
,
José María Gutiérrez
,
Irmgard Merfort
,
Klaus R Liedl
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 164 KB
Your tags:
english, 2011
17
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations
Oliver Koch
,
Daniel Cappel
,
Monika Nocker
,
Timo Jaeger
,
Leopold Flohé
,
Christoph Sotriffer
,
Paul Selzer
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 99 KB
Your tags:
english, 2011
18
Computational nanotechnology for functional coatings
Welchy Leite Cavalcanti
,
Michael Hoffmann
,
Marc Amkreutz
,
Peter Schiffels
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 160 KB
Your tags:
english, 2011
19
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma
Gregory Landrum
,
Richard Lewis
,
Andrew Palmer
,
Nikolaus Stiefl
,
Anna Vulpetti
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
20
Chemical ontologies: what are they, what are they for and what are the challenges
Janna Hastings
,
Nico Adams
,
Marcus Ennis
,
Duncan Hull
,
Christoph Steinbeck
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
21
Cheminformatics and computational chemistry in lead optimisation
Andrew R Leach
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
22
Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics
Christoph Steinbeck
,
Stefan Kuhn
,
Kalai Vanii Jayaseelan
,
Pablo Moreno
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
23
Representation of Markush structures: from molecules toward patents
Szabolcs Csepregi
,
Nóra Máté
,
Róbert Wágner
,
Tamás Csizmazia
,
Szilárd Dóránt
,
Erika Bíró
,
Tim Dudgeon
,
Ali Baharev
,
Ferenc Csizmadia
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
24
Graph kernels for chemoinformatics – a critical discussion
Matthias Rupp
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 100 KB
Your tags:
english, 2011
25
WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry
Dan J Warner
,
Stephen A St-Gallay
,
Edward J Griffen
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 157 KB
Your tags:
english, 2011
26
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods
J Duan
,
M Sastry
,
SL Dixon
,
JF Lowrie
,
W Sherman
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 93 KB
Your tags:
english, 2011
27
Rational, computer-aided design of multi-target ligands
J Achenbach
,
E Proschak
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
28
Searching substructures in fragment spaces
H-C Ehrlich
,
M Rarey
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 164 KB
Your tags:
english, 2011
29
chemfp - fast and portable fingerprint formats and tools
AP Dalke
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 159 KB
Your tags:
english, 2011
30
Hydrogen placement in protein-ligand complexes under consideration of tautomerism
S Bietz
,
S Urbaczek
,
M Rarey
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 160 KB
Your tags:
english, 2011
31
MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science
G Birkenheuer
,
D Blunk
,
S Breuers
,
A Brinkmann
,
I dos Santos Vieira
,
G Fels
,
S Gesing
,
R Grunzke
,
S Herres-Pawlis
,
O Kohlbacher
,
N Kruber
,
J Krüger
,
U Lang
,
L Packschies
,
R Müller-Pfefferkorn
,
P Schäf
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 164 KB
Your tags:
english, 2011
32
A framework and workflow system for virtual screening and molecular docking
M Schumann
,
M Röttig
,
NM Fischer
,
O Kohlbacher
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
33
QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction
O Skřehota
,
RS Vařeková
,
S Geidl
,
M Kudera
,
D Sehnal
,
C-M Ionescu
,
J Koča
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 168 KB
Your tags:
english, 2011
34
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches
VA Palyulin
,
DI Osolodkin
,
NS Zefirov
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 97 KB
Your tags:
english, 2011
35
Application of a chemical reactivity database to predict toxicity for reactive mechanisms
JAH Schwöbel
,
JC Madden
,
MTD Cronin
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 164 KB
Your tags:
english, 2011
36
Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues
P Moreno
,
KV Jayaseelan
,
C Steinbeck
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
37
Discovering HDAC class II selective inhibitors by multidisciplinary approach
S Lorenzi
,
A Beccari
,
D Carettoni
,
M Rubino
,
V Nardese
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
38
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko
,
AK Pandey
,
S Novotarskyi
,
R Körner
,
M Rupp
,
W Teetz
,
S Brandmaier
,
A Abdelaziz
,
VV Prokopenko
,
VY Tanchuk
,
R Todeschini
,
A Varnek
,
G Marcou
,
P Ertl
,
V Potemkin
,
M Grishina
,
J Gasteiger
,
II B
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
39
LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations
P Czodrowski
,
CR Søndergaard
,
S Dohm
,
G Klebe
,
JE Nielsen
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 159 KB
Your tags:
english, 2011
40
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts
I dos Santos Vieira
,
J Börner
,
U Flörke
,
S Herres-Pawlis
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
41
Quantum chemical calculations on a unified pH scale for all phases
SK Goll
,
D Himmel
,
I Leito
,
I Krossing
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 207 KB
Your tags:
english, 2011
42
Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation
T Thalheim
,
D Wondrousch
,
S Stöckl
,
D Mulliner
,
R-U Ebert
,
R Kühne
,
G Schüürmann
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 159 KB
Your tags:
english, 2011
43
Atomistic details of the phosphodiester cleavage of ribonuclease H
B Elsässer
,
G Fels
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 196 KB
Your tags:
english, 2011
44
Muse+TriposScore: a ligand-based de novo design approach
F Bös
,
U Uhrig
,
BB Masek
,
JR Damewood
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 158 KB
Your tags:
english, 2011
45
Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections
A Del Rio
,
AJM Barbosa
,
F Caporuscio
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 96 KB
Your tags:
english, 2011
46
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory
S Herres-Pawlis
,
R Haase
,
O Bienemann
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 266 KB
Your tags:
english, 2011
47
HYDEing the false positives – scoring for lead optimization
N Schneider
,
G Lange
,
R Klein
,
C Lemmen
,
M Rarey
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
48
Ketcher: web-based chemical structure editor
B Karulin
,
M Kozhevnikov
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
49
Flexible alignment in 3D and its applications
A Kalaszi
,
G Imre
,
M Vargyas
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 160 KB
Your tags:
english, 2011
50
Cavka – a new automatic pharmacophore elucidation method in progress
F Koelling
,
K Baumann
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
51
Confab – generation of diverse low energy conformers
NM O’Boyle
,
T Vandermeersch
,
GR Hutchison
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
52
Application of biasing-potential replica exchange simulations for loop modeling and refinement of proteins in explicit solvent
S Kannan
,
W Sippl
,
M Zacharias
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
53
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields
J Dreher
,
K Baumann
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 97 KB
Your tags:
english, 2011
54
PARADOCKS – a framework for molecular docking
M Pippel
,
R Meier
,
W Sippl
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
55
Predicting protein-protein interactions with DrugScorePPI: fully-flexible docking, scoring, andin silicoalanine-scanning
DM Krüger
,
JI Garzón
,
PC Montes
,
H Gohlke
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 99 KB
Your tags:
english, 2011
56
Extraction of useful bioisostere replacments from the PDB
T Ritschel
,
DJ Wood
,
J de Vlieg
,
M Wagener
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
57
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins
M Scharfe
,
B Maurer
,
K Aktories
,
M Jung
,
W Sippl
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 210 KB
Your tags:
english, 2011
58
Brute-force pharmacophore assessment and scoring with Open3DQSAR
P Tosco
,
T Balle
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 197 KB
Your tags:
english, 2011
59
Indigo: universal cheminformatics API
D Pavlov
,
M Rybalkin
,
B Karulin
,
M Kozhevnikov
,
A Savelyev
,
A Churinov
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
60
Homology modelling of metabotropic glutamate receptor 2
S Mordalski
,
T Kosciolek
,
A Ravna
,
I Sylte
,
AJ Bojarski
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
61
Evaluation of different machine learning methods for ligand-based virtual screening
R Kurczab
,
S Smusz
,
AJ Bojarski
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
62
Rapid binding site analysis by means of structural interaction fingerprint patterns – an implication to GPCR-targeted CADD
T Kosciolek
,
S Mordalski
,
AJ Bojarski
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 164 KB
Your tags:
english, 2011
63
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes
B Sommer
,
T Dingersen
,
C Gamroth
,
AJ Heissmann
,
G Lukat
,
R Rotzoll
,
S Rubert
,
A Schäfer
,
J Krüger
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 163 KB
Your tags:
english, 2011
64
CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution
A Truszkowski
,
S Neumann
,
A Zielesny
,
E Willighagen
,
C Steinbeck
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 165 KB
Your tags:
english, 2011
65
Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis
Brad Sherborne
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 235 KB
Your tags:
english, 2011
66
Application of spectrophores™ to map vendor chemical space using self-organising maps
G Thijs
,
W Langenaeker
,
H De Winter
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 162 KB
Your tags:
english, 2011
67
Visualization and virtual screening in molecular property spaces
A Klenner
,
M Reutlinger
,
G Schneider
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 408 KB
Your tags:
english, 2011
68
Novel ADMET design tool for chemists
DW Miller
,
R Fraczkiewicz
,
WS Woltosz
Journal:
Journal of Cheminformatics
Year:
2011
Language:
english
File:
PDF, 161 KB
Your tags:
english, 2011
1
Follow
this link
or find "@BotFather" bot on Telegram
2
Send /newbot command
3
Specify a name for your chatbot
4
Choose a username for the bot
5
Copy an entire last message from BotFather and paste it here
×
×
Support us in the fight for the freedom of knowledge
Sign the petition
Hide info
