Background#R##N#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.
['Jie Dong', 'Dong‑Sheng Cao', 'Hong‑Yu Miao', 'Shao Liu', 'Bai‑Chuan Deng', 'Yong‑Huan Yun', 'Ning‑Ning Wang', 'Ai Ping Lu', 'Wen‑Bin Zeng', 'Alex F. Chen']
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation