Articles

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Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring

Authors: Gerhard Wolber

Citation: Chemistry Central Journal 2008 2(Suppl 1):P49

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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BIOS: Similarity-based design of natural product derived compound collections

Authors: S Wetzel, S Renner, A Nören-Müller, A Schuffenhauer, P Ertl and Herbert Waldmann

Citation: Chemistry Central Journal 2008 2(Suppl 1):P48

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Latest developments and applications of double-hybrid density functionals

Authors: Tobias Schwabe, Frank Neese and Stefan Grimme

Citation: Chemistry Central Journal 2008 2(Suppl 1):P47

Content type: Poster presentation Published on: 26 March 2008

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THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis

Authors: Christof H Schwab, B Bienfait and J Gasteiger

Citation: Chemistry Central Journal 2008 2(Suppl 1):P46

Content type: Poster presentation Published on: 26 March 2008

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A new method in docking for rotatable OH bonds of amino acids in active sites

Authors: Angela Rumpl, Holger Claußen and Carsten Detering

Citation: Chemistry Central Journal 2008 2(Suppl 1):P45

Content type: Poster presentation Published on: 26 March 2008

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Information theory based scoring function for predicting protein-ligand binding affinity

Authors: Mahesh Kulharia

Citation: Chemistry Central Journal 2008 2(Suppl 1):P44

Content type: Poster presentation Published on: 26 March 2008

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Free chemical structure search in MDL SDFiles using the open source Personal Chemistry Client (PCC)

Authors: Hans-Jürgen Himmler and Alexander Kos

Citation: Chemistry Central Journal 2008 2(Suppl 1):P43

Content type: Poster presentation Published on: 26 March 2008

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Finding new potential acetylcholine esterase Inhibitors in SDFiles using CWM Lead Finder and PASS (Prediction of Activity Spectra for Substances)

Authors: Hans-Jürgen Himmler and Alexander Kos

Citation: Chemistry Central Journal 2008 2(Suppl 1):P42

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Parsers for SMILES and SMARTS

Authors: Andrew Dalke

Citation: Chemistry Central Journal 2008 2(Suppl 1):P40

Content type: Poster presentation Published on: 26 March 2008

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On the generation of intrinsic electric dipole fields as the basis for the understanding of the morphogenesis of fluoroapatite-gelatine nano-composites

Authors: Raffaella Paparcone, N Riemann, M Zerara, J Brickman, D Zahn, P Simon and R Kniep

Citation: Chemistry Central Journal 2008 2(Suppl 1):P39

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Light emitting nanofibers from functionalised para-quaterphenylenes: theory, synthesis and application

Authors: Rainer Koch, Manuela Schiek, Katharina Al-Shamery, Arne Lützen, Frank Balzer and Horst-Günther Rubahn

Citation: Chemistry Central Journal 2008 2(Suppl 1):P38

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Adrenoceptors: ligand-activated molecular dynamics

Authors: B Matijssen, G Watson and I Rozas

Citation: Chemistry Central Journal 2008 2(Suppl 1):P36

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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How transient pockets open on the surface of the MDM2 protein

Authors: Susanne Eyrisch and V Helms

Citation: Chemistry Central Journal 2008 2(Suppl 1):P34

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1

Authors: T Cheeseright, M Mackey, S Rose and A Vinter

Citation: Chemistry Central Journal 2008 2(Suppl 1):P32

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method

Authors: Daria Belinskaya, Natalia Shestakova and Juffer André

Citation: Chemistry Central Journal 2008 2(Suppl 1):P30

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Automating QSAR expertise

Authors: DE Leahy and D Krstajic

Citation: Chemistry Central Journal 2008 2(Suppl 1):P28

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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A virtual file system for the PubChem chemical structure and bioassay database

Authors: Wolf-D Ihlenfeldt

Citation: Chemistry Central Journal 2008 2(Suppl 1):P26

Content type: Poster presentation Published on: 26 March 2008

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A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs

Authors: Catrin Hasselgren Arnby, L Carlsson, C Gavaghan and S Boyer

Citation: Chemistry Central Journal 2008 2(Suppl 1):P24

Content type: Poster presentation Published on: 26 March 2008

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Workflow-based identification of bioisosteric replacements for molecular scaffolds

Authors: Kerstin Höhfeld, Andreas Teckentrup and Timothy Clark

Citation: Chemistry Central Journal 2008 2(Suppl 1):P22

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning

Authors: Mohamed Zerara, R Kretschmer, Thomas E Exner and J Brickmann

Citation: Chemistry Central Journal 2008 2(Suppl 1):P20

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Computer-aided predictions of potential antineoplastic agents

Authors: Alexey Zakharov, A Lagunin, D Filimonov and V Poroikov

Citation: Chemistry Central Journal 2008 2(Suppl 1):P18

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Development of new in silico methods to identify ligands for orphan GPCR

Authors: Nathanael Weill and Didier Rognan

Citation: Chemistry Central Journal 2008 2(Suppl 1):S17

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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The use of quantum chemistry in the prediction of ADME-Tox properties

Authors: S Van Damme and P Bultinck

Citation: Chemistry Central Journal 2008 2(Suppl 1):P16

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed

Authors: M Thormann, A Klamt, K Wichmann, C Wittekindt and M Almstetter

Citation: Chemistry Central Journal 2008 2(Suppl 1):P15

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Protein structure-based drug design: applications, limitations and future developments

Authors: Alexander Hillisch

Citation: Chemistry Central Journal 2008 2(Suppl 1):S15

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis

Authors: Igor V Tetko, Alexander Tropsha, H Zhu, E Papa, P Gramatica, T Öberg, D Fourches and A Varnek

Citation: Chemistry Central Journal 2008 2(Suppl 1):P14

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods

Authors: Igor V Tetko, I Jaroszewicz, J Platts and J Kuduk-Jaworska

Citation: Chemistry Central Journal 2008 2(Suppl 1):P13

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization

Authors: Paul Labute

Citation: Chemistry Central Journal 2008 2(Suppl 1):S13

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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The influence of protonation in protein-ligand docking

Authors: ten T Brink and TE Exner

Citation: Chemistry Central Journal 2008 2(Suppl 1):P12

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Tautomerism in structure-based 3D pharmacophore modeling

Authors: Thomas Seidel, G Wolber and T Langer

Citation: Chemistry Central Journal 2008 2(Suppl 1):P11

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Breaking the language barrier: chemical nomenclature around the globe

Authors: R Sayle

Citation: Chemistry Central Journal 2008 2(Suppl 1):S11

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Molecular similarity for machine learning in drug development

Authors: M Rupp, E Proschak and G Schneider

Citation: Chemistry Central Journal 2008 2(Suppl 1):P10

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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On some aspects of validation of predictive QSAR models

Authors: K Roy, PP Roy and JT Leonard

Citation: Chemistry Central Journal 2008 2(Suppl 1):P9

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models

Authors: Daniel S Richter, H Kuhn and C Engels

Citation: Chemistry Central Journal 2008 2(Suppl 1):S8

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Modeling of nanomaterials: recent applications and new tools development

Authors: G Goldbeck-Wood

Citation: Chemistry Central Journal 2008 2(Suppl 1):S7

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Multi-objective de novo adrug design using evolutionary graphs

Authors: Christos A Nicolaou and CS Pattichis

Citation: Chemistry Central Journal 2008 2(Suppl 1):P7

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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A computational protocol to fragment-based drug design at PDB scale

Authors: F Moriaud, T Henry, SA Adcock, AM Vorotynsev, L Martin, O Doppelt, AG De Brevern and F Delfaud

Citation: Chemistry Central Journal 2008 2(Suppl 1):S6

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Is learning drugs the same as learning non-drugs?

Authors: Robert D Brown and D Rogers

Citation: Chemistry Central Journal 2008 2(Suppl 1):S5

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands

Authors: Oliver Korb, T Stützle and TE Exner

Citation: Chemistry Central Journal 2008 2(Suppl 1):P5

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Side effect profile prediction - early addressing of big pharma's worst nightmare

Authors: J Scheiber, JL Jenkins, A Bender, S Whitebread, J Hamon, L Urban, K Azzaoui, M Glick and JW Davies

Citation: Chemistry Central Journal 2008 2(Suppl 1):S4

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Beyond descriptor vectors: QSAR modelling using structural similarity

Authors: Andreas Zell, G Hinselmann, NH Fechner and A Jahn

Citation: Chemistry Central Journal 2008 2(Suppl 1):S3

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints

Authors: D Horvath

Citation: Chemistry Central Journal 2008 2(Suppl 1):P3

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors

Authors: NH Fechner, G Hinselmann, C Schmiedl and Andreas Zell

Citation: Chemistry Central Journal 2008 2(Suppl 1):P2

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Natural product-likeness score and its applications in the drug discovery process

Authors: Peter Ertl, S Roggo and A Schuffenhauer

Citation: Chemistry Central Journal 2008 2(Suppl 1):S2

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Foundations of molecular similarity analysis

Authors: Jürgen Bajorath

Citation: Chemistry Central Journal 2008 2(Suppl 1):S1

Content type: Oral presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Exploring benchmark dataset bias in ligand based virtual screening

Authors: Knut Baumann and SG Rohrer

Citation: Chemistry Central Journal 2008 2(Suppl 1):P1

Content type: Poster presentation Published on: 26 March 2008

This article is part of a Supplement: Volume 2 Supplement 1
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Freezing point osmometry of milk to determine the additional water content – an issue in general quality control and German food regulation

The determination of the osmolality of aqueous samples using a freezing point osmometer is a well-established, routine laboratory method. In addition to their use in clinical and pharmaceutical laboratories, f...

Authors: Britta Büttel, Markus Fuchs and Birger Holz

Citation: Chemistry Central Journal 2008 2:6

Content type: Research article Published on: 10 March 2008
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Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

Scripting languages such as Python are ideally suited to common programming tasks in cheminformatics such as data analysis and parsing information from files. However, for reasons of efficiency, cheminformatic...

Authors: Noel M O'Boyle, Chris Morley and Geoffrey R Hutchison

Citation: Chemistry Central Journal 2008 2:5

Content type: Software Published on: 9 March 2008
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Selective masking and demasking for the stepwise complexometric determination of aluminium, lead and zinc from the same solution

A complexometric method based on selective masking and de-masking has been developed for the rapid determination of aluminium, lead and zinc from the same solution in glass and glass frit samples. The determin...

Authors: Nijhuma Kayal and Nahar Singh

Citation: Chemistry Central Journal 2008 2:4

Content type: Methodology Published on: 6 March 2008
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A novel hybrid ultrafast shape descriptor method for use in virtual screening

We have introduced a new Hybrid descriptor composed of the MACCS key descriptor encoding topological information and Ballester and Richards' Ultrafast Shape Recognition (USR) descriptor. The latter one is calc...

Authors: Edward O Cannon, Florian Nigsch and John BO Mitchell

Citation: Chemistry Central Journal 2008 2:3

Content type: Methodology Published on: 18 February 2008
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