Molecular descriptors are experimentally-measured or theoretically-derived properties of a molecule. More specifically, they are quantitative representations of physical, chemical or topological characteristics of molecules that summarize our knowledge and understanding of molecular structure and activity from different aspects. Molecular fingerprints are property profiles of a molecule, usually in forms of bit or count vectors with the vector elements indicating the existence or the frequencies of certain properties, respectively. Both molecular descriptors and fingerprints play a fundamental role in QSAR/SAR analysis, virtual molecule screening, similarity-based compound search, target molecule ranking, drug ADME/T prediction and the other drug discovery processes.
ChemDes is a free web-based platform for the calculation of molecular descriptors and fingerprints, which provides more than 3,679 molecular descriptors that are divided into 61 logical blocks.In addition, it provides 59 types of molecular fingerprint systems for drug molecules, including topological fingerprints, electro-topological state (E-state) fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints, et al.
Users that study on the characterization of various complex biological molecules and interaction samples, such as chemicals, proteins, DNA/RNA, and their interactions, can use another platform: BioTriangle
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 Chen. ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. Journal of Cheminformatics 2015, 7:60
ChemCONV: Molecular format CONVersion of Chemicals.
ChemMOP: Molecular optimization of Chemicals based on MOPAC.
ChemFPS: Molecular Similarity of Chemicals based on FingerPrints.