ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation

Abstract

BACKGROUND 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… (More)
DOI: 10.1186/s13321-015-0109-z

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