• Publications
  • Influence
Recent advances in computational prediction of drug absorption and permeability in drug discovery.
Approximately 40%-60% of developing drugs failed during the clinical trials because of ADME/Tox deficiencies. Virtual screening should not be restricted to optimize binding affinity and improveExpand
  • 138
  • 7
  • PDF
Determination of neutral sugars in soil by capillary gas chromatography after derivatization to aldononitrile acetates
We have quantified ribose, rhamnose, arabinose, xylose, fucose, mannose, glucose, and galactose in soil by gas chromatography (GC) simultaneously after converting to aldononitrile acetateExpand
  • 36
  • 6
  • PDF
ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification
A critically evaluated database of human intestinal absorption for 648 chemical compounds is reported in this study, among which 579 are believed to be transported by passive diffusion. TheExpand
  • 132
  • 5
  • PDF
ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties
The correlations between Caco-2 permeability (logPapp) and molecular properties have been investigated. A training set of 77 structurally diverse organic molecules was used to construct significantExpand
  • 119
  • 5
Dual binding modes of Congo red to amyloid protofibril surface observed in molecular dynamics simulations.
Congo red has been used to identify amyloid fibrils in tissues for more than 80 years and is also a weak inhibitor to both amyloid-beta fibril formation and toxicity. However, the specificity of theExpand
  • 127
  • 4
  • PDF
Supported cobalt oxide on MgO: Highly efficient catalysts for degradation of organic dyes in dilute solutions
Abstract Cobalt oxide catalysts immobilized on various oxides (MgO, ZnO, Al 2 O 3 , ZrO 2 , P25, SBA-15) were prepared for degradation of organic dyes in dilute solutions via a sulfate radicalExpand
  • 197
  • 4
Determination and Quantitation of Ten Sulfonylurea Herbicides in Soil Samples Using Liquid Chromatography with Electrospray Ionization Mass Spectrometric Detection
Abstract A multiresidue method was developed for confirmation and quantitation of ten sulfonylurea herbicides including nicosulfuron, thifensulfuron-methyl, metsulfuron-methyl, sulfometuron-methyl,Expand
  • 52
  • 4
Detection of explosives with a fluorescent nanofibril film.
A new type of fluorescence sensory material has been developed from an alkoxycarbonyl-substituted carbazole-cornered tetracycle. Films fabricated from such materials are shown to be efficient inExpand
  • 323
  • 3
  • PDF
Aggregation kinetics of SDBS-dispersed carbon nanotubes in different aqueous suspensions
Abstract The aggregation kinetics of single-walled (SWNTs) and multi-walled (MWNTs) carbon nanotubes dispersed using sodium dodecylbenzene sulfonate (SDBS) were investigated using time-resolvedExpand
  • 68
  • 3
Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis
In this work, two reliable aqueous solubility models, ASMS (aqueous solubility based on molecular surface) and ASMS-LOGP (aqueous solubility based on molecular surface using ClogP as a descriptor),Expand
  • 72
  • 3
  • PDF