Multiple R-groups (monovalent fragments) are implicitly accessible within most of the molecular structures that populate large structural databases. R-group searching would desirably consider pIC50 contribution forecasts as well as ligand similarities or docking scores. However, R-group searching, with or without pIC50 forecasts, is currently not practical. The most prevalent and reliable sourc...

It is important to demonstrate the use of plasmas for focusing positron and electron beams at high energy. By reducing the transverse area of colliding beams the plasma optical element affords a potential simplicity for enhancing the luminosity in the interaction region of linear colliders. Focusing of both transverse dimensions as well as both charge states has generated interest in this techn...

a total of 781 serum and 827 red cell samples from four populations of iran (kashan, ardestan, asrara and ardabil) were sub-typed by isoelectric focusing for group-specific componet and red cell enzyme phosphoglucomutase, locus one, respectively. heterogeneity test revealed no significant differences among the populations studied regarding both pgm1 and gc systems.

.................................................................................................. 3 INTRODUCTION......................................................................................... 3 QSAR TECHNIQUES .................................................................................. 3 CALCULATION OF MOLECULAR DESCRIPTORS............................ 3 STATISTICAL GENERATION O...

A series of novel 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid amides were synthesized and their activities were tested against seven phytopathogenic fungi by an in vitro mycelia growth inhibition assay. Most of them displayed moderate to excellent activities. Among them N-(2-(5-bromo-1H-indazol-1-yl)phenyl)-3-(difluoro-methyl)-1-methyl-1H-pyrazole-4-carboxamide (9m) exhibited high...

A comparative molecular field analysis (CoMFA) of PU3 derivatives of Hsp90 (Heat shock protein 90) inhibitors has been performed to determine the factors contributing the corresponding activities. The energy minimized conformations were obtained by molecular mechanics using SYBYL package. The developed model, with r(2) value of 0.947, was verified by performing leave-one out (LOO) cross-validat...