Articles
Page 38 of 39
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Citation: Chemistry Central Journal 2008 2(Suppl 1):P48
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THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis
Citation: Chemistry Central Journal 2008 2(Suppl 1):P46 -
Information theory based scoring function for predicting protein-ligand binding affinity
Citation: Chemistry Central Journal 2008 2(Suppl 1):P44 -
Finding new potential acetylcholine esterase Inhibitors in SDFiles using CWM Lead Finder and PASS (Prediction of Activity Spectra for Substances)
Citation: Chemistry Central Journal 2008 2(Suppl 1):P42 -
Parsers for SMILES and SMARTS
Citation: Chemistry Central Journal 2008 2(Suppl 1):P40 -
Light emitting nanofibers from functionalised para-quaterphenylenes: theory, synthesis and application
Citation: Chemistry Central Journal 2008 2(Suppl 1):P38 -
Adrenoceptors: ligand-activated molecular dynamics
Citation: Chemistry Central Journal 2008 2(Suppl 1):P36 -
How transient pockets open on the surface of the MDM2 protein
Citation: Chemistry Central Journal 2008 2(Suppl 1):P34 -
Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1
Citation: Chemistry Central Journal 2008 2(Suppl 1):P32 -
Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method
Citation: Chemistry Central Journal 2008 2(Suppl 1):P30 -
Automating QSAR expertise
Citation: Chemistry Central Journal 2008 2(Suppl 1):P28 -
A virtual file system for the PubChem chemical structure and bioassay database
Citation: Chemistry Central Journal 2008 2(Suppl 1):P26 -
A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs
Citation: Chemistry Central Journal 2008 2(Suppl 1):P24 -
Workflow-based identification of bioisosteric replacements for molecular scaffolds
Citation: Chemistry Central Journal 2008 2(Suppl 1):P22 -
Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning
Citation: Chemistry Central Journal 2008 2(Suppl 1):P20 -
Computer-aided predictions of potential antineoplastic agents
Citation: Chemistry Central Journal 2008 2(Suppl 1):P18 -
Development of new in silico methods to identify ligands for orphan GPCR
Citation: Chemistry Central Journal 2008 2(Suppl 1):S17 -
The use of quantum chemistry in the prediction of ADME-Tox properties
Citation: Chemistry Central Journal 2008 2(Suppl 1):P16 -
COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed
Citation: Chemistry Central Journal 2008 2(Suppl 1):P15 -
Protein structure-based drug design: applications, limitations and future developments
Citation: Chemistry Central Journal 2008 2(Suppl 1):S15 -
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods
Citation: Chemistry Central Journal 2008 2(Suppl 1):P13 -
Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization
Citation: Chemistry Central Journal 2008 2(Suppl 1):S13 -
Tautomerism in structure-based 3D pharmacophore modeling
Citation: Chemistry Central Journal 2008 2(Suppl 1):P11 -
Breaking the language barrier: chemical nomenclature around the globe
Citation: Chemistry Central Journal 2008 2(Suppl 1):S11 -
On some aspects of validation of predictive QSAR models
Citation: Chemistry Central Journal 2008 2(Suppl 1):P9 -
MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models
Citation: Chemistry Central Journal 2008 2(Suppl 1):S8 -
Modeling of nanomaterials: recent applications and new tools development
Citation: Chemistry Central Journal 2008 2(Suppl 1):S7 -
Multi-objective de novo adrug design using evolutionary graphs
Citation: Chemistry Central Journal 2008 2(Suppl 1):P7 -
Is learning drugs the same as learning non-drugs?
Citation: Chemistry Central Journal 2008 2(Suppl 1):S5 -
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands
Citation: Chemistry Central Journal 2008 2(Suppl 1):P5 -
Beyond descriptor vectors: QSAR modelling using structural similarity
Citation: Chemistry Central Journal 2008 2(Suppl 1):S3 -
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints
Citation: Chemistry Central Journal 2008 2(Suppl 1):P3 -
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors
Citation: Chemistry Central Journal 2008 2(Suppl 1):P2 -
Foundations of molecular similarity analysis
Citation: Chemistry Central Journal 2008 2(Suppl 1):S1 -
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...
Citation: Chemistry Central Journal 2008 2:6 -
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...
Citation: Chemistry Central Journal 2008 2:5 -
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...
Citation: Chemistry Central Journal 2008 2:4 -
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...
Citation: Chemistry Central Journal 2008 2:3 -
Optimising biocatalyst design for obtaining high transesterification activity by α-chymotrypsin in non-aqueous media
Enzymes are often used in organic solvents for catalyzing organic synthesis. Two enzyme preparations, EPRP (enzyme precipitated and rinsed with n-propanol) and PCMC (protein coated microcrystals) show much hig...
Citation: Chemistry Central Journal 2008 2:2 -
The effect of ultrasonic pre-treatment on the catalytic activity of lipases in aqueous and non-aqueous media
Ultrasound has been used to accelerate the rates of numerous chemical reactions, however its effects on enzymatic reactions have been less extensively studied. While known to result in the acceleration of enzy...
Citation: Chemistry Central Journal 2008 2:1 -
GC-MS studies of the chemical composition of two inedible mushrooms of the genus Agaricus
Mushrooms in the genus Agaricus have worldwide distribution and include the economically important species A. bisporus. Some Agaricus species are inedible, including A. placomyces and A. pseudopratensis, which ar...
Citation: Chemistry Central Journal 2007 1:33 -
Predicting toxicity through computers: a changing world
The computational approaches used to predict toxicity are evolving rapidly, a process hastened on by the emergence of new ways of describing chemical information. Although this trend offers many opportunities,...
Citation: Chemistry Central Journal 2007 1:32 -
The JSpecView Project: an Open Source Java viewer and converter for JCAMP-DX, and XML spectral data files
The JSpecView Open Source project began with the intention of providing both a teaching and research tool for the display of JCAMP-DX spectra. The development of the Java source code commenced under license in...
Citation: Chemistry Central Journal 2007 1:31 -
Enhancement of lipase activity in non-aqueous media upon immobilization on multi-walled carbon nanotubes
Immobilization of biologically active proteins on nanosized surfaces is a key process in bionanofabrication. Carbon nanotubes with their high surface areas, as well as useful electronic, thermal and mechanical...
Citation: Chemistry Central Journal 2007 1:30 -
On the ease of predicting the thermodynamic properties of beta-cyclodextrin inclusion complexes
In this study we investigated the predictability of three thermodynamic quantities related to complex formation. As a model system we chose the host-guest complexes of β-cyclodextrin (β-CD) with different guest m...
Citation: Chemistry Central Journal 2007 1:29 -
R22(8) motifs in Aminopyrimidine sulfonate/carboxylate interactions: Crystal structures of pyrimethaminium benzenesulfonate monohydrate (2:2:1) and 2-amino-4,6-dimethylpyrimidinium sulfosalicylate dihydrate (4:2:2)
Pyrimethamine [2,4-diamino-5-(p-chlorophenyl)-6-ethylpyrimidine] is an antifolate drug used in anti-malarial chemotherapy. Pyrimidine and aminopyrimidine derivatives are biologically important compounds owing to ...
Citation: Chemistry Central Journal 2007 1:28 -
Catalysis over zinc-incorporated berlinite (ZnAlPO4) of the methoxycarbonylation of 1,6-hexanediamine with dimethyl carbonate to form dimethylhexane-1,6-dicarbamate
The alkoxycarbonylation of diamines with dialkyl carbonates presents promising route for the synthesis of dicarbamates, one that is potentially 'greener' owing to the lack of a reliance on phosgene. While a fe...
Citation: Chemistry Central Journal 2007 1:27 -
Alternative methods of globotrioside production using Vero cells: a microcarrier system procedure
Glycolipids are one component of cell membranes, and are found most prevalently at the surface of the plasma membrane. Animal cells take in amphipathic glycosides, which are later glycosylated after assimilati...
Citation: Chemistry Central Journal 2007 1:26 -
Molecular biology: Self-sustaining chemistry
Molecular biology is an established interdisciplinary field within biology that deals fundamentally with the function of any nucleic acid in the cellular context. The molecular biology section in Chemistry Centra...
Citation: Chemistry Central Journal 2007 1:25 -
Stepwise complexometric determination of aluminium, titanium and iron concentrations in silica sand and allied materials
This study aimed at measuring the quantities of Al, Ti and Fe in silica sand and allied materials employing a complexometric method in the same analyte and a stepwise indirect titration with EDTA. The method i...
Citation: Chemistry Central Journal 2007 1:24
Annual Journal Metrics
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2022 Citation Impact
4.6 - 2-year Impact Factor
4.4 - 5-year Impact Factor
1.285 - SNIP (Source Normalized Impact per Paper)
0.607 - SJR (SCImago Journal Rank)2023 Speed
23 days submission to first editorial decision for all manuscripts (Median)
151 days submission to accept (Median)2023 Usage
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