Molecular descriptors and fingerprints have been routinely used in QSAR/SAR analysis, virtual drug screening, compound search/ranking, drug ADME/T prediction and other drug discovery processes. Since the calculation of such quantitative representations of molecules may require substantial computational skills and efforts, several tools have been previously developed to make an attempt to ease the process. However, there are still several hurdles for users to overcome to fully harness the power of these tools. First, most of the tools are distributed as standalone software or packages that require necessary configuration or programming efforts of users. Second, many of the tools can only calculate a subset of molecular descriptors, and the results from multiple tools need to be manually merged to generate a comprehensive set of descriptors. Third, some packages only provide application programming interfaces and are implemented in different computer languages, which pose additional challenges to the integration of these tools. A freely available web-based platform, named ChemDes, is developed in this study. It integrates multiple state-of-the-art packages (i.e., Pybel, CDK, RDKit, BlueDesc, Chemopy, PaDEL and jCompoundMapper) for computing molecular descriptors and fingerprints. ChemDes not only provides friendly web interfaces to relieve users from burdensome programming work, but also offers three useful and convenient auxiliary tools for format converting, MOPAC optimization and fingerprint similarity calculation. Currently, ChemDes has the capability of computing 3679 molecular descriptors and 59 types of molecular fingerprints. ChemDes provides users an integrated and friendly tool to calculate various molecular descriptors and fingerprints. It is freely available at http://www.scbdd.com/chemdes . The source code of the project is also available as a supplementary file.

The aim of this study was to prepare sodium alginates (SAs) with different molecular weight and G/M ratio, and characterize their rheological behaviors and emulsifying properties. The result of Fourier transform infrared (FTIR) showed that the chemical bonds among the β-d-mannuronic acid- (M-), α-l-guluronic acid- (G-), and MG-sequential blocks in the SA chains were not changed significantly by acid treatment. Meanwhile, the molecular weight and G/M ratio of the SA exhibited drastic variation after acid modification. The result of rheological analysis suggesting that the apparent viscosity of SA reduced from 30 to 16.4 mPa.s with the increase of shear rate, reveals that SA solution belongs to pseudoplastic liquid. Also, the apparent viscosity of acid-modified SA solution dropped rapidly with the decrease of the molecular weight. The properties of emulsions stabilized by SA, SA-Ms, and commercial SAs were evaluated via the interface tensiometry and determination of the zeta potential, droplet size, creaming index (CI), and Turbiscan stability index (TSI). Compared with the SA-stabilized emulsion, the interfacial tension of the emulsion stabilized by SA-M increased with the decrease of the molecular weight reduced at the similar M/G ratio. The decrease in zeta potential and the increase in TSI of the emulsion were observed with the decrease of molecular weight, indicating that molecular weight plays an important role on the emulsifying ability of SA. In addition, the SA with low G/M ratio can form emulsions with stable and fine droplets.