We developed a novel approach called SHAFTS (SHApe-FeaTure Similarity) for 3D molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid similarity metric combined with molecular shape and colored (labeled) chemistry groups annotated by pharmacophore features for 3D similarity calculation and ranking, which is designed to integrate the strength of pharmacophore ...

Hybrid carbon-silicon, carbon-nitrogen, and carbon-boron clathrates are new classes of Type I carbon-based clathrates that have been identified by first-principles computational methods by substituting atoms on the carbon clathrate framework with Si, N, and/or B atoms. The hybrid framework is further stabilized by embedding appropriate guest atoms within the cavities of the cage structure. Seri...

Chocolate production suffered a vast impact with the emergence of the "witches' broom" disease in cocoa plants. To recover cocoa production, many disease-resistant hybrid plants have been developed. However, some different cocoa hybrids produce cocoa beans that generate chocolate with variable quality. Fermentation of cocoa beans is a microbiological process that can be applied for the producti...

Hybrid organic–inorganic compounds are an intriguing class of materials that have been experimentally studied over the past few years because of a potential broad range of applications. The electronic and magnetic properties of three organic–inorganic hybrid compounds with compositions (NH4)2CuCl4, (CH3NH3)2CuCl4 and (C2H5NH3)2CuCl4 are investigated for the first time with density functional th...

We compare the accuracy of conventional semilocal density functional theory DFT , the DFT+U method, and the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional for structural parameters, redox reaction energies, and formation energies of transition metal compounds. Conventional DFT functionals significantly underestimate redox potentials for these compounds. Zhou et al. Phys. Rev. B 70, 235121 2004...

A series of artemisinin-indoloquinoline hybrids were designed and synthesized in an attempt to develop potent and selective anti-tumor agents. Compounds 7a-7f, 8 and 9 were prepared and characterized. Their antiproliferative activities against MV4-11, HCT-116, A549, and BALB/3T3 cell lines in vitro were tested. Nearly all of the tested compounds (7-9, except for compounds 7d and 7e against HCT-...

2-Chloroacetylamino-pyrrolo[1,2-a]azepine-3-ethyl ester 3 was synthesized, condensed with ammonium thiocyanate to obtain a hybrid molecule of pyrrolo [1,2-a]azepine and thiazolidinone moiety 4. Coupling of the obtained hybrid molecule with the appropriate aldehydes or diazonium salt afforded novel substituted hybrids 5a,b and 6. Chemical structures were confirmed by spectral and elemental analy...

BACKGROUND In order to reduce toxicity and to enhance anticancer activity of nitrogen mustards, three hybrid steroidal esters were synthesized and tested in vitro against human pancreatic cancer cells expressing uridine phosphorylase (UPase). The inhibition potency against a target protein implicated in the chemotherapy of solid tumors, such as UPase, is of fundamental importance in the design ...

Highly monodisperse 1,3-phenylene-bridged hybrid organosilica spheres (m-PHS) were synthesized by co-condensation of tetraethoxysilane (TEOS) and 1,3-bis(triethoxysilyl)benzene (1,3-BTEB) using dodecylamine (DDA) and cetyltrimethylammonium bromide (CTAB) as templates. In this method, three important factors are the surfactants, the ethanol–water volume ratio and the TEOS/1,3-BTEB molar ratio. T...

Recent work on hybrid photovoltaic systems based on conjugated polymers and III-V compound semiconductors with relatively high power conversion efficiency revived fundamental questions regarding the nature of charge separation and transfer at the interface between organic and inorganic semiconductors with different degrees of delocalization. In this work, we studied photoinduced charge generati...