Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational method...

Despite decades of intensive research and a number of demonstrable successes, quantitative structure-activity relationship (QSAR) models still fail to yield predictions with reasonable accuracy in some circumstances, especially when the QSAR paradox occurs. In this study, to avoid the QSAR paradox, we proposed a novel integrated approach to improve the model performance through using both struc...

QSAR approaches, including recent advances in 3D-QSAR, are advantageous during the lead optimization phase of drug discovery and complementary with bioinformatics and growing data accessibility. Hints for future QSAR practitioners are also offered.

A volume hologram has two degenerate Bragg-phase-matching dimensions and provides the capability of volume holographic imaging. We demonstrate two volume holographic imaging architectures and investigate their imaging resolution, aberration, and sensitivity. The first architecture uses the hologram directly as an objective imaging element where strong aberration is observed and confirmed by sim...

Purpose of this study is to research the floating type cylindrical hologram that can also be embodied in outdoor. This identifies and its type, researches applied form design realization based on type. For manufacturing miniature hologram, mirror installed cylinder embody new out existing hologram. cylinder, polarizing filter used minimize diffracted reflection, air intake device, fan problem h...

This article is about the hierarchical quantitative structure-activity relationship technology (HiT QSAR) based on the Simplex representation of molecular structure (SiRMS) and its application for different QSAR/QSP(property)R tasks. The essence of this technology is a sequential solution (with the use of the information obtained on the previous steps) to the QSAR problem by the series of enhan...

Guy Indebetouw Virginia Polytechnic Institute and State University (Virginia Tech) Physics Department Blacksburg, Virginia 24061 Abstract. We propose an algorithm that can extract the depth location of a target from its complex hologram directly in optical remote sensing applications. The target is located in a 3-D space and its complex hologram is obtained by optical scanning holography. Once ...

An approach of rapid hologram generation for the realistic 3D image reconstruction based on the angular tiling concept is proposed, using a new graphic rendering approach integrated with a previously developed layer-based method for hologram calculation. A 3D object is simplified as layered cross-sectional images perpendicular to a chosen viewing direction, and our graphics rendering approach a...

We mathematically analyze the phase-only hologram constructed by taking the phase corresponding to the linear combination of two weighted phase functions. We show that this phase-only hologram may be written as a new linear combination for the original phase functions with new weights. Expressions for the new weights are developed to control the performance of the hologram. Also, some nondesire...