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Volume 6; Issue 1 Suppleme
Main
Journal of Cheminformatics
Volume 6; Issue 1 Suppleme
Journal of Cheminformatics
Volume 6; Issue 1 Suppleme
1
9th German Conference on Chemoinformatics
Fechner, Uli
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 382 KB
Vos balises:
english, 2014
2
Putting together the pieces: building a reaction-centric electronic lab notebook for mobile devices
Clark, Alex
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 64 KB
Vos balises:
english, 2014
3
Quantum-mechanics-based molecular interaction fields for 3D-QSAR
ElKerdawy, Ahmed
,
Güssregen, Stefan
,
Matter, Hans
,
Hennemann, Matthias
,
Clark, Timothy
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 232 KB
Vos balises:
english, 2014
4
Go with the flow and accessorize your drugs
Schneider, Gisbert
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 69 KB
Vos balises:
english, 2014
5
Identification of host interactions for phenotypic antimalarial hits
Spitzmüller, Andreas
,
Mestres, Jordi
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 75 KB
Vos balises:
english, 2014
6
Looking over the rim: algorithms for cheminformatics from computer scientists
Meinl, Thorsten
,
Wiswedel, Bernd
,
Berthold, Michael R
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 74 KB
Vos balises:
english, 2014
7
Structure-activity relationship analysis on the basis of matched molecular pairs
Wassermann, Anne
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 71 KB
Vos balises:
english, 2014
8
Combining pharmacophore- and MD-based modelling for phase II metabolism prediction
Rakers, Christin
,
Wolber, Gerhard
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
9
Analysis and visual summarization of molecular dynamics simulation
Devadoss, Fredrick
,
Paul Raj, Victor
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 78 KB
Vos balises:
english, 2014
10
Validated scoring of halogen bonding in molecular design
Zimmermann, MO
,
Lange, A
,
Boeckler, FM
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 201 KB
Vos balises:
english, 2014
11
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis
Wollenhaupt, Sabrina
,
Baumann, Knut
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
12
Simulating “soft” electronics
Clark, Tim
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 67 KB
Vos balises:
english, 2014
13
Can quantum-chemical NMR chemical shifts be used as criterion for force-field development
Exner, Thomas E
,
Frank, Andrea
,
Möller, Heiko M
,
Dračínský, Martin
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 74 KB
Vos balises:
english, 2014
14
New insights on the interface between metal oxide and biosystem
Langel, Walter
,
Köppen, Susan
,
Friedrichs, Wenke
,
Marx, Armin
,
Ohler, Bastian
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
15
Computational pharmaceutical materials science
van de Streek, Jacco
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 69 KB
Vos balises:
english, 2014
16
Balancing selectivity vs stability using molecular dynamics and umbrella sampling
Mortier, Jeremie
,
Nyakatura, Elisabeth K
,
Miettinen, Markus
,
Baldauf, Carsten
,
Wolber, Gerhard
,
Koksch, Beate
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 201 KB
Vos balises:
english, 2014
17
Membrane simulation analysis using Voronoi tessellation
Lukat, Gunther
,
Sommer, Björn
,
Krüger, Jens
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 177 KB
Vos balises:
english, 2014
18
Use of DEKOIS 2.0 to gain insights for virtual screening
Boeckler, Frank M
,
Bauer, Matthias R
,
Ibrahim, Tamer M
,
Vogel, Simon M
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
19
In silico polypharmacology: retrospective recognition vs. rational design
Proschak, Ewgenij
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
20
KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
Tina Ritschel,Tom JJ Schirris,Frans GM Russel
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
21
Facing the challenges of computational target prediction
Schomburg, Karen T
,
Rarey, Matthias
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
22
Visualization of chemical space for medicinal chemists
Ertl, Peter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 65 KB
Vos balises:
english, 2014
23
What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry
O’Boyle, Noel M
,
Sayle, Roger
,
Boström, Jonas
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 103 KB
Vos balises:
english, 2014
24
Limits to molecular matched-pair analysis: the experimental uncertainty case
Kramer, Christian
,
Liedl, Klaus
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 71 KB
Vos balises:
english, 2014
25
An automatic system for the simultaneous translation of lectures
Stüker, Sebastian
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 65 KB
Vos balises:
english, 2014
26
Entropy in specificity and thermodynamics of binding
Liedl, Klaus R
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 64 KB
Vos balises:
english, 2014
27
Development of cannabinoid receptor (CB 2 R) ligands for application in PET studies - where to attach the radiolabel?
Günther, Robert
,
Moldovan, Rareş
,
Lueg, Corinna
,
Deuther-Conrad, Winnie
,
Wünsch, Bernhard
,
Brust, Peter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 99 KB
Vos balises:
english, 2014
28
Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite
Leila, Bekhelifa
,
Zahia, Zizi
,
Mustapha, Hallouch
,
Abdellatif, BenAhmed
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 66 KB
Vos balises:
english, 2014
29
Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation
McCabe, Patrick
,
Korb, Oliver
,
Cole, Jason
,
Taylor, Robin
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 69 KB
Vos balises:
english, 2014
30
A new software for fragment-based QSAR and its applications
Sosnin, Sergey B
,
Palyulin, Vladimir A
,
Zefirov, Nikolay S
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
31
Simulation of the influence of oxygen on the chemical stage of radiobiological mechanism using Petri nets
Barilla, J
,
Lokajíček, M
,
Pisaková, H
,
Simr, P
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 66 KB
Vos balises:
english, 2014
32
Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures
Furtmann, Norbert
,
Bajorath, Jürgen
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 75 KB
Vos balises:
english, 2014
33
Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software
Fourches, Denis
,
Tropsha, Alexander
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 68 KB
Vos balises:
english, 2014
34
Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features
Low, Yen
,
Sedykh, Alexander
,
Fourches, Denis
,
Tropsha, Alexander
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 65 KB
Vos balises:
english, 2014
35
Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles
Lange, A
,
Zimmermann, MO
,
Boeckler, MF
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 106 KB
Vos balises:
english, 2014
36
Introducing fuzziness into maximum common substructures for meaningful cluster characterisation
Herhaus, Christian
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 71 KB
Vos balises:
english, 2014
37
Fragment docking supported by NMR shift perturbations
Brink, Tim
,
Aguirre, Clementine
,
Krimm, Isabelle
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 75 KB
Vos balises:
english, 2014
38
Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets
Ibrahim, Tamer M
,
Bauer, Matthias R
,
Boeckler, Frank M
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 222 KB
Vos balises:
english, 2014
39
Theoretical studies on cycloaddition reactions
Rhyman, Lydia
,
Ramasami, Ponnadurai
,
Domingo, Luis R
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
40
HTS explorer
Müller, Christoph
,
Feierberg, Isabella
,
Engkvist, Ola
,
Tyrchan, Christian
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 76 KB
Vos balises:
english, 2014
41
Meat quality prediction using Raman spectroscopy and chemometrics
Nache, Marius
,
Scheier, Rico
,
Schmidt, Heiner
,
Hitzmann, Bernd
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
42
Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS
Gunera, Jakub
,
Kolb, Peter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 491 KB
Vos balises:
english, 2014
43
Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water
Chitranshi, Nitin
,
Tripathi, Pushpendra K
,
Seth, Prahlad K
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 280 KB
Vos balises:
english, 2014
44
DACS: from compound collections to rationally designed HTS library
Rupp, Bernd
,
Al-Yamori, Raed
,
Pawletta, Martyna
,
Lisurek, Michael
,
Kühne, Ronald
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 68 KB
Vos balises:
english, 2014
45
De novo design of selective compounds: a fragment-based pipeline applied to the β2 adrenergic receptor
Chevillard, Florent
,
Kolb, Peter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 69 KB
Vos balises:
english, 2014
46
Estimation of the biogas production rate, a chemometrical approach
Beltramo, Tetyana
,
Theuerl, Susanne
,
Klocke, Michael
,
Hitzmann, Bernd
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 67 KB
Vos balises:
english, 2014
47
Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations
Müller, Christoph
,
Ormsby, Daniel
,
Feierberg, Isabella
,
Engkvist, Ola
,
Tyrchan, Christian
,
Hartshorn, Michael J
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 76 KB
Vos balises:
english, 2014
48
Dynamic information system for small molecules
Telukunta, Kiran K
,
Lucas, Xavier
,
Döring, Kersten
,
Grüning, Björn A
,
Günther, Stefan
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 74 KB
Vos balises:
english, 2014
49
Making the most of approximate maximum common substructure search
Englert, Péter
,
Kovács, Péter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 57 KB
Vos balises:
english, 2014
50
MOGADOC: a database with 3D-structures
Vogt, Jürgen
,
Popov, Evgeny
,
Rudert, Rainer
,
Vogt, Natalja
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 140 KB
Vos balises:
english, 2014
51
Computational modeling, docking and molecular dynamics of the transcriptional activator ComA bound to a newly-identified functional DNA binding site
Mobarec, Juan C
,
Wolf, Diana
,
Bischofs, Ilka B
,
Kolb, Peter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 59 KB
Vos balises:
english, 2014
52
Large-scale docking approaches to the kinome
Schmidt, Denis
,
Kolb, Peter
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
53
Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors
Soliman, Salwa M
,
Wolber, Gerhard
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
54
Scaffold hunter: visual analysis of biological activity data
Klein, Karsten
,
Koch, Oliver
,
Kriege, Nils
,
Mutzel, Petra
,
Schäfer, Till
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 262 KB
Vos balises:
english, 2014
55
Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy)
Ihlenfeldt, Wolf D
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 67 KB
Vos balises:
english, 2014
56
Entropy gain due to water release upon ligand binding
Ahmad, Mazen
,
Kalinina, Olga
,
Lengauer, Thomas
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 69 KB
Vos balises:
english, 2014
57
Elucidating protein-protein interactions using the HYDE scoring function
Vennmann, Eva
,
Schneider, Nadine
,
Lange, Gudrun
,
Rarey, Matthias
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
58
Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach
Kumar, Ashutosh
,
Ito, Akihiro
,
Hirohama, Mikako
,
Yoshida, Minoru
,
Zhang, Kam YJ
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 65 KB
Vos balises:
english, 2014
59
Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms
Al Laila, Marwah
,
Malim, Nurul
,
Rashid, Nur’Aini
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
60
Computational evaluation of the η6-arene during the ATH of imines on Noyori’s RuII catalyst
Kacer, Petr
,
Petr, Sot
,
Pechacek, Jan
,
Januscak, Jakub
,
Kuzma, Marek
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 74 KB
Vos balises:
english, 2014
61
InChI – the worldwide chemical structure standard
Heller, Stephen
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 65 KB
Vos balises:
english, 2014
62
Dualsteric modulators of the M2 muscarinic acetylcholine receptor
Bermudez, Marcel
,
Wolber, Gerhard
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
63
Consistency of sugar structures and their annotation in the PDB
Jaiswal, Deepti
,
Sehnal, David
,
Vařeková, Radka
,
Ionescu, Crina-Maria
,
Koča, Jaroslav
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 74 KB
Vos balises:
english, 2014
64
Towards understanding the chemical environment effect on gold-containing clusters
Mollenhauer, Doreen
,
Gaston, Nicola
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
65
Exploiting solvent effects in drug design and optimization
Truchon, Jean-Francois
,
Grabowski, Kristina
,
Sander, Barbara
,
Ajamian, Alain
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 67 KB
Vos balises:
english, 2014
66
Fuzzy context specific matched molecular pairs
Schmidtke, Peter
,
le Guilloux, Vincent
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 71 KB
Vos balises:
english, 2014
67
A new method for rapid comparison of protein binding pockets by capturing spatial distributions
Krotzky, Timo
,
Klebe, Gerhard
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
68
Peptide lineup against Gram-negative bacterial infection – first-in-class peptide inhibitor of H. pylori HtrA
Perna, Anna M
,
Schmidt, Thomas
,
Fugmann, Tim
,
Tegtmeyer, Nicole
,
Backert, Steffen
,
Wessler, Silja
,
Schneider, G
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 74 KB
Vos balises:
english, 2014
69
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation
Reker, Daniel
,
Rodrigues, Tiago
,
Schneider, Petra
,
Schneider, Gisbert
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 67 KB
Vos balises:
english, 2014
70
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors
Kunze, Jens
,
Todoroff, Nickolay
,
Rodrigues, Tiago
,
Schneider, Petra
,
Schneider, Gisbert
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 66 KB
Vos balises:
english, 2014
71
Go with the flow: de-orphaning focused combinatorial libraries
Reutlinger, Michael
,
Rodrigues, Tiago
,
Schneider, Petra
,
Schneider, Gisbert
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 68 KB
Vos balises:
english, 2014
72
Compound optimization through data set-dependent chemical transformations
de León, Antonio
,
Bajorath, Jürgen
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
73
Discovery of novel α-amylase inhibitors using structure-based drug design
Al-Asri, Jamil
,
Wolber, Gerhard
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 283 KB
Vos balises:
english, 2014
74
ChemicalToolBoX and its application on the study of the drug like and purchasable space
Lucas, Xavier
,
Grüning, Björn A
,
Günther, Stefan
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 100 KB
Vos balises:
english, 2014
75
Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web
Stierand, Katrin
,
Harder, Tim
,
Wissler, Lothar
,
Lemmen, Christian
,
Rarey, Matthias
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
76
Parameterization to NDDO-based polarizable force field
Thomas, Heike
,
Hennemann, Matthias
,
Guessregen, Stefan
,
Clark, Timothy
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 71 KB
Vos balises:
english, 2014
77
Pharmacophore annotation using extended Hückel theory
Labute, Paul
,
Kossner, Markus
,
Ajamian, Alain
,
Santavy, Martin
,
Lin, Anna
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 67 KB
Vos balises:
english, 2014
78
Surflex-QMOD: physically meaningful QSAR
Steudle, Alexander
,
Varela, Rocco
,
Jain, Ajay N
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 58 KB
Vos balises:
english, 2014
79
Is there a sodium effect in fibrillar amyloid-β oligomers?
Horn, Anselm HC
,
Huraskin, Danyil
,
Sticht, Heinrich
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 75 KB
Vos balises:
english, 2014
80
SiteHopper - a unique tool for binding site comparison
Batista, Jose
,
Hawkins, Paul CD
,
Tolbert, Robert
,
Geballe, Matthew T
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
81
Theoretical illustration of the effect of 1-ethyl-pyridinium trifluoroacetate ionic liquid in the enhancement of the Diels–Alder reaction of isoprene with acrylic acid
Chemouri, Hafida
,
Mekelleche, Sidi
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 95 KB
Vos balises:
english, 2014
82
The application of statistical methods to cognate docking: A path forward?
Stahl, Gunther
,
Hawkins, Paul CD
,
McGann, Mark
,
Geballe, Matthew T
,
Warren, Gregory L
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 72 KB
Vos balises:
english, 2014
83
Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases
Cappel, Daniel
,
Myrianthopoulos, Vassilios
,
Mikros, Emmanuel
,
Sherman, Woody
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
84
Empirical charges for chemoinformatics applications
Bouchal, Tomáš
,
Vařeková, Radka
,
Raček, Tomáš
,
Ionescu, Crina-Maria
,
Geidl, Stanislav
,
Křenek, Aleš
,
Koča, Jaroslav
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
85
QM quality atomic charges for proteins
Geidl, Stanislav
,
Ionescu, Crina-Maria
,
Vařeková, Radka
,
Koča, Jaroslav
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 73 KB
Vos balises:
english, 2014
86
IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites
Kingsley, Laura J
,
Lill, Markus A
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 70 KB
Vos balises:
english, 2014
87
Charge-related topological index – various chemoinformatics applications
Kochev, Nikolay T
,
Bangov, Ivan
,
Petrov, Emil
,
Moskovkina, Marina
,
Stoyanov, Borislav
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 69 KB
Vos balises:
english, 2014
88
The integration of Open3DTOOLS into the RDKit and KNIME
Tosco, Paolo
,
Stiefl, Nikolaus
,
Landrum, Greg
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 75 KB
Vos balises:
english, 2014
89
Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants
Truszkowski, Andreas
,
Fiethen, Annamaria
,
Kuhn, Hubert
,
Wiebringhaus, Thomas
,
Zielesny, Achim
,
Epple, Matthias
Journal:
Journal of Cheminformatics
Année:
2014
Langue:
english
Fichier:
PDF, 262 KB
Vos balises:
english, 2014
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